Design Strategies to Minimize the Radiative Efficiency of Global Warming

"Design Strategies to Minimize the Radiative Efficiency of Global Warming Molecules" - Submitted to Proc. Natl. Acad. Sci. USA by

Partha P. Bera, Joseph S. Francisco, and Timothy J. Lee* NASA Ames Research Center, MS:245-1 Moffett Field, CA 94035 E-mail: [email protected]

Supporting information

Cartessian Co-ordinates (Angstrom), Harmonic vibrational Frequencies (cm^-1), infrared Intensities (km/mol)

N 0.000000 0.000000 -0.485569 F 1.242621 0.000000 0.134079 F -0.621311 1.076141 0.134079 F -0.621311 -1.076141 0.134079

Freq Inten 489 0.66 489 0.66 646 2.37 910 235.89 910 235.89 1038 44.38

C -0.000005 0.000003 0.000000 F 0.093304 1.327927 0.000000 F 1.220863 -0.530621 0.000000 F -0.657081 -0.398655 1.086928 F -0.657081 -0.398655 -1.086928

Freq Inten 430 0 430 0 627 5.5 627 5.5 627 5.5 907 0 1295 467.7 1295 467.7 1295 467.7

CF3NF2

C -0.591266 -0.000777 0.000121 N 0.776828 0.001007 -0.602610 F -0.580247 -0.001745 1.329054 F -1.206062 -1.091748 -0.447963 F -1.208308 1.089648 -0.446382 F 1.394177 -1.095867 0.012504 F 1.393028 1.096285 0.016408

Freq Intensity 105 0 244 2.3 275 1.6 375 0.2 429 0.1 521 4.5 574 4.7 600 4.5 721 25 861 7.6 966 98.3 1030 86.8 1266 199.4 1309 333.4 1311 344.4

S 0.000000 0.000000 0.000000 F 0.000000 0.000000 1.593536 F 0.000000 1.593536 0.000000 F 1.593536 0.000000 0.000000 F 0.000000 -1.593536 0.000000 F -1.593536 0.000000 0.000000 F 0.000000 0.000000 -1.593536

Freq Intensity 330 0 330 0 330 0 496 0 496 0 496 0 583 30.7 583 30.7 583 30.7 628 0 628 0 739 0 935 464.3 935 464.3 935 464.3

SF5CF3

1 S -0.648398 -0.027457 0.000000 2 F -2.236821 -0.199454 0.000000 3 F -0.547945 -1.155882 1.148112 4 F -0.547945 -1.155882 -1.148112 5 F -0.786627 1.108222 -1.131253 6 F -0.786627 1.108222 1.131253 7 C 1.257208 0.085570 0.000000 8 F 1.749132 -1.149769 0.000000 9 F 1.673720 0.725267 -1.087550 10 F 1.673720 0.725267 1.087550

Freq Intensity 211 0.8 217 0.8 302 0.4 313 1.1 326 0.8 352 0.2 406 2.1 407 1.8 469 0 536 12.5 537 12.9 572 1.4 575 0.7 590 55.3 609 0.1 662 6.1 750 110 870 345.5 890 361 890 361 1174 135 1283 306.9 1288 313.1

CH3CH2F

C 1.176026 -0.114465 0.000002 C -0.209565 0.493586 0.000027 F -1.176280 -0.530203 -0.000098 H -0.388237 1.097197 0.891815 H -0.388193 1.097370 -0.891653 H 1.923340 0.682050 0.000103 H 1.320019 -0.731227 0.887117 H 1.320068 -0.731046 -0.887231

Freq Intensity 265 0.6 413 6.7 832 0.3 903 26.1 1097 90.8 1147 12.2 1212 4 1321 0 1427 3.5 1466 32.9 1517 5.5 1537 2.3 1558 0.5 3126 13.5 3153 43.8 3222 14.8 3234 24.8 3252 41.5

CH3CHF2 C -1.332725 0.329001 0.065372 C 0.057970 -0.068262 -0.348299 F 0.967453 0.874333 0.080351 F 0.407854 -1.260336 0.249055 H 0.199423 -0.190307 -1.423447 H -2.039337 -0.434110 -0.258775 H -1.368579 0.424226 1.149856 H -1.589779 1.282549 -0.394573 Frequency 238 0 3886 0 467 13.8 568 7.3 890 13.6 968 88.6 1165 150.6 1169 101.24 1187 23.988 1416 5.466 1418 32.01 1480 74.7 1522 1.03 1522 5.9 3141 3.9 3209 38.1 3260 9.5 3265 14.9

CH2FCH2F C 0.602277 -0.476927 -0.000090 C -0.549691 0.511433 -0.000158 H -0.531468 1.133985 -0.894867 F -1.743214 -0.223513 -0.000052 H -0.531422 1.134130 0.894399 H 0.583980 -1.099410 0.894510 H 0.583942 -1.099637 -0.894632 F 1.795807 0.257946 -0.000186 Freq Intensity 123 16.1 284 22.8 460 0 836 0.1 1070 0 1077 223.4 1133 0 1191 0 1254 4.2 1324 0 1383 17.5 1490 0 1561 0 1564 3.2 3171 0.5 3174 62.2 3243 0 3264 45.9 CH3CF3

C 1.430202 -0.341387 0.000000 C -0.027609 0.021759 0.000000 F -0.822904 -1.076465 0.000002 F -0.366145 0.754956 1.089663 F -0.366146 0.754953 -1.089666 H 2.020826 0.572060 0.000000 H 1.647871 -0.925877 0.891199 H 1.647872 -0.925877 -0.891198 Freq Intensity 229 0 366 0.5 367 0.5 538 1.1 539 1.1 603 24.8 837 8.1 996 78.1 997 77.6 1255 259.2 1256 259.9 1323 135.7 1480 97.2 1523 0.7 1523 0.7 3157 1.3 3281 3.5 3281 3.6

CH2FCHF2

C 0.457176 0.006430 0.322153 C -0.780166 0.657173 -0.261500 H -0.851219 1.687378 0.086752 H -0.739398 0.612421 -1.350223 F -1.901364 -0.042379 0.180108 F 0.664279 -1.217095 -0.253382 F 1.536160 0.801050 0.014489 H 0.415313 -0.127734 1.403493

Freq Intensity 119 10.1 249 10 428 5.4 479 21.9 577 4.4 929 43.6 1094 41.1 1118 257.8 1159 33.8 1186 72.3 1284 10.7 1366 21.9 1429 25 1499 12.7 1537 6.9 3176 18.5 3225 24.3 3263 17.5

CH2FCF3 HFC134a

C 0.951348 0.699250 0.000000 C -0.390967 -0.012248 0.000000 F -1.377096 0.917160 -0.000001 F -0.550720 -0.787689 -1.088672 F -0.550721 -0.787686 1.088674 F 1.966747 -0.241562 0.000002 H 1.024506 1.309732 -0.899575 H 1.024504 1.309734 0.899575

Freq Intensity 111 7.1 221 3.7 352 1.3 410 0.7 529 2.5 547 9.3 664 34 852 22.1 1000 72.6 1121 97.8 1199 311.4 1221 112 1334 139.2 1335 135.6 1487 18.9 1536 8.5 3182 15.8 3269 7.2

CHF2CHF2 HFC134

C -0.687147 0.000059 -0.309996 C 0.684981 -0.000226 0.358234 F 1.368369 1.104989 -0.058235 H 0.620190 -0.000198 1.446714 F 1.367902 -1.105721 -0.058216 F -1.370458 -1.105181 0.106714 F -1.369988 1.105599 0.106625 H -0.622760 -0.000007 -1.398615

Freq Intensity 85 2.7 209 2.8 363 0 418 55 485 0 538 10.3 626 0 1126 0 1129 0 1141 235.2 1164 443.1 1192 0 1346 30.3 1382 42.7 1410 0 1514 0 3226 0.1 3236 40.4

CHF2CF3

C -0.867355 0.113608 -0.402844 C 0.608406 -0.055693 -0.006574 F 1.302410 1.034457 -0.383479 F 0.749247 -0.222972 1.313685 F 1.123309 -1.126082 -0.639020 F -1.551847 -0.992441 -0.011503 F -1.370418 1.195255 0.245735 H -0.972265 0.248807 -1.480075 Freq Intensity 78 1.1 213 2.9 248 4.5 364 0.1 414 1.1 518 8.8 576 15.4 583 0.7 724 33.9 879 54.6 1152 149.8 1168 107.8 1219 214.7 1239 429.8 1343 166.4 1405 14.2 1491 1.3 3229 17.9

CH3CH2CF3

C 2.110470 -0.103075 -0.000256 C 0.887672 0.812095 0.000098 H 2.118955 -0.738604 -0.885808 H 2.119266 -0.738873 0.885099 H 3.019700 0.498204 -0.000325 C -0.407790 0.041003 0.000170 H 0.869768 1.451015 -0.883808 H 0.870052 1.450708 0.884230 F -0.526676 -0.759000 -1.089602 F -1.482422 0.869006 0.000505 F -0.526313 -0.759410 1.089679

Freq Intensity 102 0.1 219 0.1 228 1.1 369 0.5 412 5.2 536 0.9 549 7.2 627 11 814 1.6 817 0.2 1015 34.4 1054 127.6 1110 55.6 1200 229.6 1230 113.4 1303 138 1346 63.8 1446 58.8 1461 4.6 1515 7.4 1537 4.8 1547 24.3 3135 17.9 3163 9.2 3229.80.4 3243.317.8 3251.220.8

CH3CHFCHF2

C 1.682759 -0.951134 -0.046135 C 0.676497 0.112792 0.332212 H 1.804401 -0.989562 -1.129831 H 1.348898 -1.924871 0.311317 H 2.644683 -0.714282 0.406988 C -0.673088 -0.087421 -0.337976 F 1.142248 1.365467 -0.096580 H 0.519843 0.173672 1.411631 H -0.629618 -0.004019 -1.425448 F -1.572198 0.830898 0.129834 F -1.151020 -1.334496 -0.009562

Freq Intensity 84.2 2.9 211.7 1.9 228.9 1.5 339.7 1 394.1 23.4 461 1.7 494.7 15.1 598.9 3.2 902.9 12 963.2 16.9 1115.3149.1 1138.1157.2 1142.9120.3 1178.41.3 1216.53.7 1341 18.4 1379 14 1403.69.3 1455.418 1483.210 1529.59.1 1535.29.1 3133.27.9 3188.56.6 3212.833.4 3245.220 3256.27.6

CH3CF2CH2F

C -0.782844 -1.373954 0.301991 C -0.403020 0.056100 0.025589 H -0.768586 -1.555779 1.376098 H -0.074159 -2.037329 -0.189855 H -1.785112 -1.549365 -0.085877 C 0.964784 0.497368 0.522520 F -1.312884 0.912562 0.623234 F -0.478383 0.298850 -1.328881 H 0.987797 0.464493 1.612166 H 1.174533 1.502422 0.156597 F 1.938164 -0.371955 0.032065 Freq Intensity 108.3 7.6 221.3 3.5 229.3 3.4 339.6 3.4 374.7 0.7 453 2.3 507.9 19.8 581.7 10.8 806.2 14.6 942.6 64.7 994.4 12.2 1022.836 1098.2111.1 1202.4126.9 1232.133.9 1313.664.7 1344.728.2 1456 9 1465.244.2 1518.13.1 1528.12.5 1540 5.4 3145.33.8 3172.719.7 3258.36.9 3262.314.2 3271.53.5

CH2FCH2CHF2

C 1.570842 0.049072 0.550146 C 0.235707 0.763841 0.489660 F 2.085427 -0.076007 -0.754820 H 1.472390 -0.957820 0.956916 H 2.296530 0.618762 1.132476 C -0.792772 -0.018716 -0.292826 H 0.357299 1.739884 0.018054 H -0.149840 0.906652 1.501635 H -0.510783 -0.237128 -1.322385 F -1.981143 0.674845 -0.315944 F -1.040251 -1.221215 0.336417

Freq Intensity 71.5 5.9 130.7 7.5 229 1.8 359.2 3.1 458.3 17.7 536.8 13.3 572.3 5.7 826.8 8.8 926.7 11.7 1017.577.6 1097.5102 1124.3133.5 1155.747.9 1169.785.1 1263.14 1296.32.8 1374.12.3 1421 19.2 1457.523.9 1475.541.3 1500.626.2 1556.81.5 3155.24.7 3166.931.3 3224.93.5 3237.923.9 3246.922.1

CHF2CHFCHF2 HFC245ea

C -1.294544 -0.135337 -0.007713 C 0.020166 -0.570802 -0.654391 F -1.695304 1.048943 -0.566930 F -1.170020 0.051346 1.334650 H -2.068613 -0.885608 -0.181001 C 1.291562 0.139239 -0.191749 H -0.079660 -0.430872 -1.733275 F 0.189152 -1.930171 -0.403506 F 1.138759 1.485007 -0.386740 H 2.160223 -0.201436 -0.758897 F 1.535722 -0.082440 1.127926

Freq Intensity 29.1 0.2 106.2 3.2 166.3 0.4 225.3 2.5 258 3.4 366.2 3 429.4 46.3 472.9 12.5 567.5 5 596.6 7.3 838 34.8 909.5 1.7 1024.10.9 1116.448.5 1122.243.1 1150.8367.2 1203.7187.3 1234.711.2 1347.910.2 1382.220.3 1411.843.2 1432 45.5 1461.65.2 1496.425 3190.99.4 3206.726.1 3209.830.1

CHF2CH2CF3 HFC245fa

C -1.533138 -0.000032 -0.528969 C -0.114136 -0.000889 -1.067582 F -1.765906 1.105044 0.246911 F -1.767239 -1.104933 0.246771 H -2.267801 0.000439 -1.336700 C 0.994366 -0.000062 -0.032959 H 0.019597 0.884825 -1.688736 H 0.019105 -0.887940 -1.686928 F 0.965881 1.090588 0.759191 F 2.194838 -0.002427 -0.668585 F 0.963739 -1.087603 0.763353

Freq Intensity 125.3 0.3 163 1.1 303 0.1 303.9 1.5 404.6 0.8 503.1 11.6 535.8 1.9 547 0.8 565.8 40.9 772.8 23.5 834.8 20 926.4 47.1 971.9 5.5 1062.45.6 1175.985 1193.6211.9 1213.2376.2 1303.3185.5 1338.188.8 1430 21.8 1443.3130.4 1471.346.1 1498.232.7 3174.90.3 3204.436.6 3251.10.5 3174.90.3

CH2FCHFCF3 HFC245eb

C -0.833823 0.137836 -0.011021 C 0.376325 -0.585578 -0.605486 F -1.033003 1.297106 -0.685489 F -0.693066 0.421180 1.288143 F -1.945750 -0.614142 -0.154712 C 1.621325 0.268939 -0.719527 H 0.086497 -0.920532 -1.605898 F 0.623961 -1.705184 0.174953 H 1.447692 1.085050 -1.422714 H 2.444381 -0.360924 -1.060636 F 1.971265 0.813522 0.511032

Freq Intensity 55.7 2.4 117.1 2.4 193.5 1.7 234.7 4.3 293.1 1.2 338.3 2.4 416.3 1.3 523.6 5.7 555.1 18.6 610.6 31.6 759.3 15.5 852.4 31.9 933.4 23.5 1018.83.9 1129.267.6 1182.3144.8 1197.8174 1207.8272.4 1296.534.8 1343.5145.9 1395.74 1452.939.9 1470.830.1 1533.85.8 3164.711.6 3178.120.7 3245.310.3

CH2FCF2CHF2 HFC245ca

C 1.124623 0.072742 -0.265932 C -0.330337 0.538969 -0.122792 F 1.177900 -1.133677 -0.885200 F 1.657103 -0.060254 0.986878 H 1.712738 0.799216 -0.829234 C -1.222039 -0.245676 0.825311 F -0.875205 0.583233 -1.372388 F -0.280309 1.827498 0.355318 F -1.344239 -1.556099 0.389735 H -2.205771 0.225468 0.822819 H -0.786944 -0.238619 1.823895

Freq Intensity 52.2 1.3 117.5 4.2 187.5 3.3 219.3 1.7 284.9 14.8 358.4 0.2 401.2 0.4 481.6 39.9 529.7 18.1 555 6.6 655 1.9 848.3 15 1003.624.3 1113.346.1 1131 137.6 1163.8195.1 1168 200.9 1226.554.1 1298.868.5 1354.620.4 1399.413.1 1445.23.2 1490.38 1538 7.1 3177.515.3 3218.919.6 3263.65.9 CH3CF2CF3

C 1.552873 -1.210844 -0.000389 C 0.783604 0.082104 0.000047 H 1.306963 -1.784194 -0.891811 H 1.307119 -1.784703 0.890748 H 2.614027 -0.967330 -0.000412 C -0.750574 -0.091394 0.000167 F 1.095210 0.831996 -1.102012 F 1.095450 0.831394 1.102446 F -1.135905 -0.781308 -1.091334 F -1.377367 1.091370 0.000581 F -1.135659 -0.781941 1.091357

Freq Intensity 75.7 1.1 212.8 0.4 220.9 3.8 230.3 1.5 338.1 1.1 357.2 0.5 366.9 0.3 447.4 0.3 507.4 12.6 589.8 0.8 600.7 0.9 642.1 34.8 776.7 3 954 32.1 993.5 43.3 1156.5177.1 1226.695 1236.6356.3 1248 375.8 1285.710.8 1431 28.2 1461.927.1 1520.72.2 1532.49.4 3152.31.3 3272 2.6 3277.11.8

CF3CF3 C 0.775435 -0.051119 0.000000 C -0.770641 0.058596 0.000000 F -1.311639 -1.166190 -0.000001 F -1.178000 0.719058 1.091149 F -1.177999 0.719059 -1.091149 F 1.316044 1.173703 0.000001 F 1.182323 -0.711553 1.091076 F 1.182323 -0.711551 -1.091077

Freq Intensity 71 0 218 3.2 218 3.2 352 0 378 0 378 0 518 5.2 518 5.2 617 0 617 0 710 38 808 0 1123 301.7 1254 0.3 1254 0.3 1271 613.3 1271 613.3 1468 0

CF3CH2CF3 HFC236fa

C -1.281586 0.000028 -0.097559 C 0.000000 0.000031 -0.908938 F -1.393506 1.088326 0.689941 F -1.394532 -1.089418 0.688209 F -2.338914 0.001180 -0.944263 C 1.281586 -0.000001 -0.097559 H 0.000041 0.888380 -1.538501 H -0.000041 -0.888289 -1.538541 F 1.394523 1.089405 0.688267 F 2.338914 -0.001099 -0.944263 F 1.393515 -1.088339 0.689883

Freq Intensity 113 2.9 154 2 299 0 300 0.3 332 0.5 397 1.8 518 7.2 530 3.5 536 2.7 543 0 650 37.6 712 19.1 857 24.1 889 23 940 45.9 1088 0 1132 250.1 1237 266.1 1275 59.3 1276 556.3 1354 0.1 1355 236.8 1473 212.9 1496 12.4 3188 0.2 3268 0.2 1496 12.4

CHF2CHFCF3

C -1.539666 0.120388 -0.329842 C -0.114167 0.522957 -0.708723 F -1.680513 -0.005730 1.019102 F -1.833948 -1.085027 -0.904538 H -2.251955 0.866799 -0.685487 C 0.995496 -0.187900 0.073722 F 0.017565 1.884685 -0.491413 H 0.037493 0.317803 -1.770020 F 1.055165 0.205440 1.351841 F 2.189265 0.079713 -0.498215 F 0.805006 -1.520776 0.036564

Freq Intensity 49 0.9 91 1.1 159 0.6 226 3.8 252 3.9 299 1.4 357 0.5 458 3.7 518 14.4 541 23.4 568 4.6 653 37.8 767 19.8 862 33 1017 0.2 1127 50.5 1137 155.6 1194 86.7 1209 271.4 1233 298.1 1328 153.5 1354 17 1418 63.9 1445 56.8 1480 23.6 3206 5.6 3218 20.5

CH2FCF2CF3 HFC236cb

C 1.638034 0.002362 0.622073 C 0.391895 0.585688 -0.026091 F 1.991880 -1.182242 -0.003790 H 1.445188 -0.191579 1.676613 H 2.441629 0.728897 0.497048 C -0.868426 -0.308934 0.020201 F 0.626348 0.900932 -1.327063 F 0.095873 1.738032 0.647638 F -0.719837 -1.390984 -0.752760 F -1.941503 0.375791 -0.398645 F -1.083645 -0.710721 1.289753

Freq Intensity 49.9 1.2 111.8 3.8 184.9 2.3 225.2 2.1 257.3 6.8 337.2 2.3 357.3 0.4 385 0.5 460.4 4.5 523.7 11.7 590.5 0.9 621.6 27.3 659.5 33.8 779.4 2.9 967.9 38.9 1111.754.3 1140.4168.5 1188.3122.9 1236.3344.5 1255 283.3 1270.941.2 1308.667.9 1439 26 1468.56.7 1538.57 3178.713.7 3264.85

CF3CF3

C 0.775164 -0.000014 0.000000 C -0.774800 0.000015 0.000000 F -1.227721 1.260032 -0.000039 F -1.227900 -0.629981 -1.091130 F -1.227900 -0.629914 1.091169 F 1.227693 -1.260039 0.000039 F 1.227792 0.629918 -1.091096 F 1.227792 0.629985 1.091057

Freq Intensity 71 0 218 3.2 218 3.2 353 0 379 0 379 0 518 5.2 518 5.2 618 0 618 0 710 38 809 0 1123 301.7 1254 0.2 1254 0.4 1271 613.3 1271 613 1468 0

CF3CF2CF3

C 1.313557 -0.235855 -0.000003 C 0.000000 0.590159 0.000004 F 1.382852 -1.010495 -1.090615 F 1.383268 -1.009885 1.091005 F 2.352926 0.607950 -0.000431 C -1.313557 -0.235855 0.000003 F -0.000023 1.372949 -1.102937 F 0.000023 1.372944 1.102946 F -1.383232 -1.009922 -1.090979 F -2.352926 0.607950 0.000367 F -1.382888 -1.010457 1.090641

Freq Inten 28 0 87 0 152 0.9 219 3.9 229 0 272 3.1 318 0.5 341 0.1 350 0 382 0 460 3.3 534 7.6 540 8.4 565 0 622 0.9 666 4.4 728 51.9 781 2.2 1018 240.8 1166 185.5 1224 73.9 1231 100.6 1236 0 1285 646.4 1286 411.4 1402 130.3 1410 6.9

CF3CF2CF2CF3

C 1.988845 -0.117137 0.092443 C 0.583077 0.514260 -0.116154 F 2.164369 -1.143028 -0.753032 F 2.135388 -0.551741 1.348770 F 2.920496 0.813401 -0.151135 C -0.583235 -0.514457 -0.116316 F 0.589023 1.159670 -1.303167 F 0.386955 1.417330 0.874351 F -0.589481 -1.159552 -1.303424 C -1.988751 0.117141 0.092576 F -0.387078 -1.417502 0.874331 F -2.135744 0.549816 1.349495 F -2.920592 -0.812676 -0.153021 F -2.163294 1.144412 -0.751535

Freq Inten 37 0 66 0.1 69 0 128 0.5 183 0 213 4.8 241 0.1 243 0 292 6.6 296 0 332 0 334 0.2 366 0 386 0 421 2.2 504 2.1 527 13.4 546 0.1 587 1.7 596 19.8 624 2.4 693 0.5 730 83.5 768 0.3 915 182.4 1124 5.5 1167 186.9 1215 30.3 1221 10.1 1245 3.2 1254 473.5 1267 71.3 1278 831.7 1353 1.2 1359 229.7 1435 1.4

Ethers

CF3OCF3 C -1.191737 0.004543 -0.078975 O 0.000000 0.000000 -0.779551 F -2.129677 0.389193 -0.939185 F -1.167148 0.846988 0.961931 F -1.497383 -1.216139 0.376371 C 1.191737 -0.004543 -0.078975 F 1.497383 1.216139 0.376371 F 2.129677 -0.389192 -0.939185 F 1.167148 -0.846989 0.961931

Freq Inten 52 0 96 0 177 0.5 344 0 356 0.3 367 0 465 0.4 527 3.3 569 3.5 586 0 655 9 690 32.7 745 2.8 856 0.4 972 93.4 1204 434.3 1232 1 1264 753.7 1282 722.2 1301 114 1349 596

CF3CF2OCF3

C 1.875245 0.202910 0.046920 O 0.550449 0.479319 0.340128 F 2.604830 1.016486 0.803676 F 2.149247 0.446226 -1.239264 F 2.197572 -1.068171 0.314535 C -0.421716 -0.443066 0.006290 C -1.777960 0.307533 0.025058 F -0.470532 -1.454161 0.897530 F -0.225351 -0.976881 -1.216695 F -1.992676 0.837195 1.234993 F -2.761968 -0.555096 -0.258460 F -1.774121 1.283423 -0.890830

Freq Inten 46 0 59 0 89 0.1 129 0.6 213 0.5 228 2.9 311 1.6 331 0 350 0.2 372 0.6 422 0.5 514 1.2 523 7.6 553 2.8 597 3.5 622 11.4 649 5.9 680 33.4 756 17.5 840 7.1 910 55.6 1117 75 1197 637 1210 127.4 1253 75.1 1266 322.4 1271 690.9 1280 318.1 1314 585.8 1464 10.6

CF3CF2OCF2CF3

C 1.177612 -0.482665 -0.202416 O -0.000121 0.214445 -0.000630 C 2.336940 0.501980 0.095657 F 1.281318 -0.910149 -1.476140 F 1.282024 -1.554093 0.608268 C -1.177490 -0.482546 0.202263 C -2.337014 0.501903 -0.095743 F -1.280378 -0.909296 1.476363 F -1.282344 -1.554726 -0.607555 F -2.246832 1.570719 0.704509 F -3.505643 -0.113974 0.122174 F -2.282461 0.898962 -1.372515 F 2.247292 1.570197 -0.705498 F 3.505684 -0.114075 -0.120942 F 2.281415 0.900036 1.372055

Freq Inten 37 0 46 0 65 0 89 0.1 91 0.3 192 1.4 205 0 227 0.4 229 5 305 1 314 2.8 323 0 368 0 370 0.9 399 0.4 463 0.4 521 14.8 539 7.1 547 6.4 580 0 606 1.5 628 1.6 649 2.4 703 91.9 759 11.3 832 0.2 832 22.7 1115 108.3 1117 106.2 1189 596.5 1208 3.2 1227 159.5 1261 0.2 1264 405.2 1265 531.1 1267 157.8 1274 952.2 1444 2.1 1476 2.3

CH3OCH2F

C 1.461234 -0.403657 -0.104725 O 0.554072 0.602569 0.359471 H 2.417727 -0.190395 0.365953 H 1.565262 -0.349849 -1.194097 H 1.117740 -1.398686 0.183790 C -0.677019 0.538732 -0.253007 H -0.594454 0.485081 -1.344571 H -1.256753 1.394512 0.085569 F -1.376376 -0.619074 0.130442

Freq Inten 137 4.7 195 10.2 398 9 569 5.9 974 31.7 1006 219.3 1141 29.4 1192 4.6 1232 77.5 1262 143.7 1331 5.2 1462 22.6 1509 7.7 1525 3 1548 10.3 1562 2 3102 49.6 3126 75.2 3209 33.4 3263 30.8 3270 18.4

CH2FOCH2F

C 1.007470 0.125035 0.594307 O -0.000011 0.886801 0.001727 F 1.784396 -0.494790 -0.386864 H 0.602069 -0.667772 1.224016 H 1.642942 0.818361 1.138990 C -1.007370 0.127587 -0.593812 H -0.602251 -0.662912 -1.226810 H -1.643214 0.822969 -1.135583 F -1.784403 -0.496409 0.384930

Freq Inten 68 6.5 180 23.5 305 8 559 0 585 13.8 1009 18.6 1019 363.4 1045 94.2 1129 41 1226 21.5 1227 236.9 1307 26.4 1340 4.3 1453 17.7 1485 17.3 1565 0.5 1574 0.1 3181 75.6 3184 5 3286 14.8 3288 21.1

CH3OCHF2 C 0.449011 0.025649 0.304391 O -0.616059 0.613215 -0.307262 F 1.551090 0.728802 -0.039127 F 0.630304 -1.265409 -0.144620 H 0.367984 -0.022205 1.395467 C -1.867768 0.020557 0.070147 H -1.940131 -1.000634 -0.305593 H -2.634815 0.641214 -0.383537 H -1.984563 0.028129 1.158258

Freq Inten 109 3.4 181 2.9 294 1.3 476 6.6 547 1.3 662 10.5 1049 85.8 1075 234.9 1156 44.9 1193 85.1 1208 196.2 1282 184.5 1413 30.7 1430 121.3 1519 20.4 1528 3.8 1549 7.5 3115 42.3 3174 59.3 3223 28 3284 11.9

CH3OCF3 C 0.396537 0.038130 -0.000021 O -0.722728 0.783343 -0.002489 F 1.451815 0.857028 -0.000871 F 0.489451 -0.775287 -1.083666 F 0.487670 -0.770959 1.086726 C -1.949412 0.021577 -0.000106 H -2.010995 -0.597902 -0.894660 H -2.738504 0.766517 -0.003376 H -2.011845 -0.590631 0.899006

Freq Inten 92 3 176 3.5 271 5.4 431 0.3 445 6 586 8.5 617 2.7 662 1.1 849 9.5 1100 42.6 1170 405.3 1201 6.2 1204 140.9 1281 199.1 1333 646.5 1522 32.2 1534 4.1 1546 13.9 3145 31.2 3258 14.7 3297 8.3

CH3OCH2CF3

C 2.769237 -0.094952 0.000096 O 1.438491 0.409887 -0.000165 H 2.958768 -0.700729 -0.893770 H 2.958558 -0.700334 0.894275 H 3.427288 0.770861 -0.000023 C 0.497614 -0.634131 -0.000229 C -0.887644 -0.017657 0.000006 H 0.577670 -1.263876 0.894699 H 0.577506 -1.263619 -0.895353 F -1.106568 0.745296 1.089081 F -1.818157 -1.006780 -0.000166 F -1.106715 0.745822 -1.088664

Freq Inten 65 2.8 103 3.2 171 0 232 4.2 350 3.3 361 0.6 395 1 535 2.4 553 4.9 675 18.4 866 13.5 1005 69.9 1024 49 1171 94 1186 50.7 1204 368 1215 48.9 1260 36.8 1324 153 1329 145.8 1489 8.5 1514 11 1526 8.2 1535 14.2 1549 2.5 3081 58.9 3094 37.5 3159 51.7 3169 28 3261 18.8

CH3OCHFCHF2

C 2.569392 0.142063 0.194371 O 1.230794 0.657358 0.159871 H 2.764317 -0.478226 -0.681204 H 2.728839 -0.439877 1.108034 H 3.223411 1.009840 0.189975 C 0.273189 -0.323042 0.267894 C -1.079989 0.376408 0.367885 H 0.429752 -0.975307 1.137298 F 0.271557 -1.157903 -0.846173 H -1.088196 1.125405 1.161344 F -2.041482 -0.562173 0.637320 F -1.394522 0.978602 -0.810626

Freq Inten 76 0.4 105 3.9 178 2.8 191 1.3 257 3.1 342 6.3 398 5 554 6.5 597 7.4 782 63.2 928 72.9 1033 52.4 1095 43.7 1129 117.5 1184 198 1196 34.1 1223 95.9 1267 156.5 1368 34.2 1407 14.9 1434 32.8 1491 2.9 1516 3.2 1526 5.3 1547 8.8 3110 47.1 3127 45.9 3217 24.4 3220 30.4 3278 13.2

CH2FOCHFCH2F

C 1.756748 0.125224 -0.610281 O 0.438492 0.539825 -0.422184 H 1.818356 -0.931707 -0.870957 F 2.486995 0.295845 0.568671 H 2.180903 0.778381 -1.367935 C -0.302794 -0.285420 0.422936 C -1.646421 0.359591 0.678214 H 0.222013 -0.471190 1.365735 F -0.484718 -1.532331 -0.179729 H -1.494953 1.319265 1.175467 H -2.252446 -0.305426 1.295309 F -2.316389 0.580454 -0.518427

Freq Inten 52 5.4 107 7.1 132 8.6 218 5.5 279 7.9 356 1.6 560 1.6 563 29.6 752 11 903 38.1 937 103.5 1030 244.6 1081 22.7 1126 32.6 1146 157.3 1193 53 1231 167.3 1300 7.9 1321 32.1 1406 16.5 1441 35.3 1473 6.4 1480 20.2 1532 7.1 1569 0.1 3160 0.2 3171 56.4 3187 35.3 3245 14.6 3291 15.2

CH3OCF2CH2F

C -2.090369 0.780059 -0.070079 O -0.711330 0.737260 -0.493266 H -2.150439 0.943282 1.005243 H -2.602124 -0.141906 -0.346440 H -2.520407 1.622288 -0.603757 C 0.005723 -0.301458 -0.009356 C 1.456355 -0.212410 -0.449856 F -0.485773 -1.513437 -0.468446 F -0.077997 -0.383490 1.360112 H 1.491180 -0.166767 -1.537829 H 1.989710 -1.084216 -0.071856 F 2.036267 0.933826 0.072392

Freq Inten 86 3.3 106 4 162 2.8 215 7.1 274 14.5 375 6 409 1.4 527 2.7 565 1.8 681 29.4 815 5.1 956 85.2 1086 156.5 1101 192.5 1116 99.8 1191 59.6 1197 20 1253 49.7 1315 65.6 1366 233.5 1485 24.5 1515 19.2 1532 4.5 1534 7.9 1546 12.2 3143 37.9 3182 18 3256 16 3267 9.7 3289 10.5

CH2FOCF2CH3

C -1.531186 -0.538648 -0.277978 O -0.324362 -0.095086 -0.847852 H -1.357325 -1.152087 0.605018 H -2.068320 -1.065135 -1.062960 F -2.299191 0.548542 0.101302 C 0.749079 0.003859 0.012524 C 1.915865 0.648483 -0.678499 F 1.086545 -1.256514 0.468917 F 0.395899 0.696399 1.143718 H 2.181765 0.056805 -1.551942 H 2.753883 0.689248 0.014229 H 1.633074 1.653849 -0.983248

Freq Inten 75 4.9 113 2.7 223 0.1 255 13.4 334 0 375 2.4 463 10.3 537 1.4 600 19.7 655 1.8 811 8.2 956 101.7 972 59 1070 252.8 1123 133.5 1181 16.6 1204 199.1 1257 219.4 1336 115.6 1341 103 1476 94.2 1481 21.4 1520 2.4 1523 0.5 1568 0.4 3155 2.1 3194 33.6 3278 4.4 3278 3.9 3289 15.3

CHF2OCHFCH3

C 1.169405 0.002093 -0.245155 O 0.003741 0.468198 0.317639 H 1.048962 -0.339761 -1.275492 F 1.674819 -1.018057 0.498323 F 2.081290 1.008381 -0.205003 C -1.173981 0.088578 -0.348869 C -2.332980 0.779258 0.315741 F -1.326285 -1.296603 -0.249587 H -1.091159 0.300567 -1.420388 H -2.354440 0.502607 1.369295 H -3.260252 0.469415 -0.163581 H -2.216117 1.858526 0.225158

Freq Inten 26 1.3 77 2 214 2.1 235 0.5 328 1 419 5.2 471 18.1 564 0.3 597 7.1 668 11.6 894 49.3 989 39.6 1115 26.9 1130 203.9 1150 268.3 1180 263.3 1193 213.9 1227 112.4 1399 20.9 1404 80.2 1414 33.5 1457 96 1491 16.8 1521 7.2 1523 2.6 3143 5 3152 37.7 3206 39.2 3262 8.2 3265 9.5

CF3OCH2CH3

C 0.848287 0.065881 -0.000010 O -0.407126 0.544246 -0.000201 F 1.120327 -0.704709 -1.084911 F 1.120246 -0.704056 1.085376 F 1.697872 1.099149 -0.000283 C -1.450496 -0.467723 -0.000032 C -2.768160 0.275510 0.000020 H -1.338284 -1.085652 0.892568 H -1.338426 -1.085784 -0.892559 H -2.851068 0.903525 0.886964 H -3.587828 -0.444958 0.000107 H -2.851184 0.903437 -0.886977

Freq Inten 45 0.8 114 3.2 192 0.8 264 0.6 357 9 431 0.2 433 3.9 592 4.3 616 2.4 679 2 844 0.5 848 12.1 979 12.2 1111 45.2 1152 17.4 1168 391.7 1207 4.1 1264 335.1 1322 745.4 1331 1.1 1436 32.6 1477 0.4 1521 6.6 1538 3.6 1560 0.5 3131 13.3 3152 23.6 3224 5.1 3241 18 3253 26.5

CHF2OCH2CH2F

C -1.443104 0.170003 -0.449298 O -0.129749 -0.085458 -0.666508 F -1.625453 1.186556 0.455148 F -2.088146 -0.918601 0.092718 H -1.917253 0.436086 -1.390716 C 0.621500 -0.473884 0.501873 C 2.067910 -0.566383 0.089898 H 0.279288 -1.451220 0.852276 H 0.500966 0.270865 1.290223 H 2.173521 -1.140514 -0.831771 H 2.651021 -1.023228 0.892448 F 2.588334 0.711296 -0.140670

Freq Inten 24 3.1 95 6.6 161 4.7 220 7.5 297 2 469 19.2 517 3.6 543 2.9 778 12.2 863 11.2 918 24.2 1056 73.9 1066 257 1110 136.6 1120 99.8 1171 11.3 1265 421.2 1278 6.5 1323 9.1 1389 30.1 1420 23.6 1446 37.6 1481 17.6 1533 4.6 1536 0.9 3145 12.3 3159 37.9 3227 8.7 3240 24.6 3274 27.8

CHF2OCHF2

C 1.202569 0.443196 0.181691 O -0.106471 0.806866 0.354371 H 1.930887 1.467103 0.571992 F 1.481725 0.159421 -1.082530 F 1.511595 -0.610100 0.922329 C -1.076951 0.098310 -0.302725 H -1.171194 0.471387 -1.569772 F -2.212737 0.364865 0.305637 F -0.854097 -1.207792 -0.268879

Freq Inten 24 0.9 116 2.8 191 1.4 383 2.4 492 19.8 517 4.7 569 4.5 696 31 832 27.1 1036 56.3 1168 33.2 1230 92.3 1246 348.8 1276 772.2 1285 241.1 1456 80.4 1509 75.7 1522 62.2 1540 81.7 1552 144.6 1566 49.8

CHF2OCF3

C -1.391320 0.004302 -0.509992 O -0.078360 -0.237234 -0.904233 H -1.985173 0.069293 -1.417997 F -1.493018 1.150219 0.204967 F -1.854174 -1.003421 0.268206 C 0.947317 -0.036316 -0.006786 F 1.280726 1.260490 0.076585 F 1.999595 -0.712523 -0.470164 F 0.653101 -0.470246 1.226243

Freq Inten 60 0.6 109 1.5 185 0.3 350 0.5 363 0.3 501 0.4 519 5.8 584 3.3 606 23 642 14 815 30.1 850 11.7 1107 78.1 1143 157.8 1191 241.9 1240 609.4 1254 480.5 1301 492.7 1418 52.3 1457 63.6 3284 19.3

CF3OCH2CF3

C 1.790765 0.040560 -0.000025 O 0.496182 0.435874 -0.000658 F 2.098818 -0.709130 -1.084083 F 2.098261 -0.707520 1.085300 F 2.555865 1.129549 -0.000629 C -0.448353 -0.637663 -0.000291 C -1.821650 0.006232 -0.000005 H -0.353731 -1.247554 0.898766 H -0.354163 -1.247750 -0.899260 F -2.019112 0.771227 1.088750 F -2.757136 -0.971559 0.000236 F -2.019600 0.771159 -1.088720

Freq Inten 58 0.4 126 2.7 141 5 217 0.5 329 0.4 358 1.6 431 0.2 453 3.4 534 1.8 542 0.9 616 3.2 622 48.1 636 0.1 707 2.9 867 24 903 7 1002 48.1 1133 21.1 1185 301.4 1207 340 1219 244.1 1259 588.8 1313 328.6 1340 106.8 1356 266.1 1495 55.5 1540 6.4 3168 11.4 3252 1.9 1540 6.4

CF3CH2OCH2CF3

C 0.801272 -0.409354 0.202566 O 0.042995 0.704180 -0.240745 C 2.266148 -0.065289 0.006369 H 0.581736 -1.310526 -0.374578 H 0.651105 -0.610133 1.267600 C -1.168815 0.913305 0.446911 C -2.265544 -0.045487 0.003140 H -1.499877 1.922279 0.204159 H -1.057083 0.810581 1.531941 F -2.507652 0.030787 -1.317468 F -3.415018 0.238788 0.657414 F -1.944910 -1.334461 0.283585 F 2.554319 0.218819 -1.277273 F 3.026882 -1.123702 0.378716 F 2.639913 0.991470 0.757573

Freq Inten 25 1.4 37 0.5 82 2.9 104 1.4 157 0.3 245 6.1 267 1.3 356 0.5 359 0.4 422 2.4 465 9.3 530 1.4 532 1.3 544 6.6 560 14.8 654 8.5 694 36.1 840 15.3 864 25.5 983 14 995 40.5 1036 130.7 1181 56.2 1197 123.3 1199 482.3 1228 146.3 1234 278.6 1326 112.8 1333 148.5 1342 78.4 1358 114.3 1466 26 1492 9.7 1512 14.2 1534 9.4 3130 24.2 3134 18.4 3213 10.2 3244 5.8

CHF2CHFOCH2CF3

C 1.166228 -0.498216 0.116261 O -0.000008 0.259530 -0.000079 C 2.292968 0.492280 0.392102 F 1.416139 -1.175442 -1.062601 H 1.097724 -1.242185 0.913666 C -1.166295 -0.498267 -0.116281 C -2.292961 0.492290 -0.392110 F -1.416159 -1.175388 1.062596 H -1.097834 -1.242216 -0.913684 F -2.488396 1.291108 0.691725 F -3.441337 -0.213030 -0.620007 H -2.077454 1.116106 -1.261012 F 2.488517 1.291108 -0.691710 F 3.441291 -0.213080 0.620104 H 2.077493 1.116054 1.260879

Freq Inten 36 4.6 55 5 68 0.6 104 3.2 113 2.6 223 0 230 0 257 3.3 257 0.6 333 3.4 447 7.6 526 26 543 1.2 572 0.9 680 29.6 784 14.4 800 97 923 119.6 947 0.6 1099 80.6 1100 8.4 1129 162.6 1133 113.3 1151 64.9 1185 577.1 1227 3.1 1232 220.2 1354 46.5 1377 2.2 1405 20.2 1419 0.2 1437 59 1439 3.7 1484 5.6 1508 0.1 3194 23.3 3196 4.5 3219 24.3 3220 19.2

CF3CFCH2

C -3.483229 1.808120 -0.120117 C -1.980682 1.920255 0.081175 F -4.058156 3.031112 -0.177186 F -4.063277 1.149622 0.909170 F -3.781813 1.155027 -1.252634 C -1.413861 2.523936 1.129358 F -1.264039 1.348292 -0.906021 H -2.040778 2.965192 1.890606 H -0.337924 2.572042 1.217749

Freq Inten 68 1.8 240 2.1 254 0.1 363 0.1 412 0.5 481 0.7 573 9.7 618 19.1 654 0.9 754 0.5 792 1.9 873 48 969 22.2 1163 238.5 1186 342.9 1245 261.9 1418 129.7 1454 53.2 1743 45.6 3272 3.3 3394 0.2

CF3CHCHF

C -3.462650 1.797413 -0.138566 C -1.974174 1.877269 0.006757 F -4.042850 3.018422 -0.201416 F -4.047979 1.134934 0.886108 F -3.785622 1.140299 -1.278146 C -1.374131 2.475245 1.045223 H -1.365353 1.429529 -0.765813 F -2.069220 3.052077 2.040963 H -0.301801 2.548402 1.176981

Freq Inten 35 2.1 146 0.5 272 6.1 331 1.5 465 0.2 522 7 564 23.3 618 0.4 757 27.1 763 5.6 873 19.8 915 0.4 1051 10.3 1186 363.6 1199 367.6 1279 4.9 1295 200.8 1457 94.2 1747 154 3315 7.7 3338 1.8

CH2FCFCF2

C -3.535394 1.778084 -0.118561 C -2.070926 1.982098 0.004785 F -4.123940 2.843583 -0.818389 H -3.994575 1.727931 0.868134 H -3.735133 0.867729 -0.685376 C -1.437028 2.365030 1.125885 F -1.330143 1.764708 -1.109086 F -2.065980 2.611970 2.270564 F -0.130662 2.532456 1.234143

Freq Inten 79 4.4 137 1.7 216 3 258 3.9 350 3.2 461 1.6 509 0.8 563 7 643 11.9 790 46.4 986 44.9 1038 148.6 1172 101.7 1293 18.7 1325 218.8 1357 105.7 1451 39.1 1531 3.9 1839 136.7 3174 19 3258 7.7

CHF2CFCHF

C -3.493843 1.778351 -0.172048 C -2.009661 1.898489 0.043434 F -4.077844 3.016108 -0.235922 F -4.083351 1.106760 0.866519 H -3.707689 1.243698 -1.099101 C -1.382430 2.490127 1.071359 F -1.268008 1.328048 -0.940956 F -2.093345 3.062645 2.059514 H -0.307599 2.549364 1.179322

Freq Inten 146 0.1 229 0 317 7.5 355 3.4 423 38.7 545 1.4 594 2 643 4.8 853 16.8 931 33.6 1110 251.5 1125 87.1 1208 274.6 1242 20.5 1354 10.6 1397 22.7 1483 56.2 1771 14.5 3219 23.5 3331 7.1 1771 14.5

CHF2CHCF2

C -3.485117 1.765391 -0.194454 C -2.002034 1.854623 -0.032488 F -4.060613 3.015387 -0.236900 F -4.066120 1.106129 0.865404 H -3.768688 1.239663 -1.106462 C -1.446528 2.462526 1.023206 H -1.346096 1.424372 -0.774425 F -2.109714 3.034902 2.011278 F -0.138870 2.570608 1.216949

Freq Inten 35 0.2 141 0.1 149 1.3 358 5.7 481 1.4 530 11.9 541 10.9 637 0.2 757 34 779 95.2 885 23.6 1021 7.3 1086 258.6 1188 98.2 1283 99.8 1390 114.9 1393 21.3 1463 157.9 1797 348.9 3224 37.8 3340 4.4

Total Energy Distribution (TED) analysis

CF3CF3

# INTDER ########################## 8 20 18 2 0 4200 0 0 0 1 1 1 0 0 0 0 STRE 1 2 STRE 1 6 STRE 1 7 STRE 1 8 STRE 2 3 STRE 2 4 STRE 2 5 BEND 2 1 6 BEND 2 1 7 BEND 2 1 8 BEND 6 1 7 BEND 6 1 8 BEND 7 1 8 BEND 1 2 3 BEND 1 2 4 BEND 1 2 5 BEND 3 2 4 BEND 3 2 5 BEND 4 2 5 TORS 4 2 1 6 1 1 1.000000000 2 2 1.000000000 3 3 1.000000000 4 4 1.000000000 5 5 1.000000000 6 6 1.000000000 7 7 1.000000000 8 20 1.000000000 9 8 1.000000000 9 -1.000000000 10 -1.000000000 9 11 -1.000000000 12 -1.000000000 13 1.000000000 10 9 1.000000000 10 -1.000000000 11 -1.000000000 10 12 1.000000000 11 12 1.000000000 9 -1.000000000 12 11 1.000000000 10 -1.000000000 13 13 1.000000000 8 -1.000000000 14 14 1.000000000 15 -1.000000000 16 -1.000000000 14 17 -1.000000000 18 -1.000000000 19 1.000000000 15 15 1.000000000 16 -1.000000000 17 -1.000000000 15 18 1.000000000 16 18 1.000000000 15 -1.000000000 17 17 1.000000000 16 -1.000000000 18 19 1.000000000 14 -1.000000000 0 1.464847556 -0.000026456 0.0000000000 -1.464159695 0.000028345 0.0000000000 -2.320056280 2.381115216 -0.0000736993 -2.320394541 -1.190491467 -2.0619367177 -2.320394541 -1.190364856 2.0620104171 2.320003367 -2.381128444 0.0000736993 2.320190450 1.190372415 -2.0618724671 2.320190450 1.190499026 2.0617987677 12.000000 12.000000 18.998400 18.998400 18.998400 18.998400 18.998400 18.998400 0

------VIBRATIONAL ASSIGNMENTS

IR INTENSITY MODE CM-1 (KM/MOLE AND RELATIVE) DOMINANT COMPONENTS OF TED

1 71.3 0.00002 0.00000 8 (100.0) 2 218.3 3.24028 0.00528 10 ( 25.1) 15 ( 25.0) 17 ( 14.4) -11 ( 14.4) 3 218.3 3.24654 0.00529 14 ( 25.0) -9 ( 25.0) 13 ( 13.7) -18 ( 13.6) 4 352.9 0.00003 0.00000 1 ( 41.7) -18 ( 9.6) -12 ( 9.6) -17 ( 9.6) 5 378.6 0.00000 0.00000 15 ( 49.3) -10 ( 49.2) 6 378.8 0.00001 0.00000 9 ( 49.3) 14 ( 49.3) 7 518.2 5.23668 0.00853 15 ( 20.3) 10 ( 20.3) -17 ( 13.3) 11 ( 13.3) 8 518.4 5.22236 0.00851 14 ( 20.3) -9 ( 20.3) 18 ( 16.6) -13 ( 16.6) 9 617.6 0.00005 0.00000 12 ( 19.4) 16 ( 19.4) -11 ( 15.9) -17 ( 15.9) 10 617.7 0.00004 0.00000 13 ( 23.5) 18 ( 23.5) -5 ( 9.4) -2 ( 9.3) 11 710.2 38.07427 0.06201 17 ( 11.3) 18 ( 11.3) 16 ( 11.3) -13 ( 11.3) 12 808.9 0.00040 0.00000 1 ( 13.2) 6 ( 11.9) 4 ( 11.9) 2 ( 11.9) 13 1123.1 302.08159 0.49198 2 ( 11.4) 4 ( 11.3) -6 ( 11.3) 3 ( 11.3) 14 1253.9 0.22657 0.00037 5 ( 24.4) 2 ( 22.3) 18 ( 9.7) 13 ( 9.4) 15 1254.0 0.41112 0.00067 7 ( 20.6) 3 ( 18.3) -6 ( 16.7) -4 ( 14.8) 16 1271.0 614.01028 1.00000 2 ( 31.5) -5 ( 29.4) -4 ( 8.3) 6 ( 7.7) 17 1271.1 613.77579 0.99962 3 ( 24.3) -4 ( 23.4) -7 ( 22.2) 6 ( 21.4) 18 1467.7 0.00013 0.00000 1 ( 45.1) -3 ( 4.7) -4 ( 4.7) -7 ( 4.7)

CF3CF2CF3

# INTDER ########################## 11 30 27 2 0 4200 0 0 0 1 1 1 0 0 0 0 STRE 1 2 STRE 1 3 STRE 1 4 STRE 1 5 STRE 2 6 STRE 2 7 STRE 2 8 STRE 6 9 STRE 6 10 STRE 6 11 BEND 2 1 3 BEND 2 1 4 BEND 2 1 5 BEND 3 1 4 BEND 3 1 5 BEND 4 1 5 BEND 1 2 6 BEND 1 2 7 BEND 1 2 8 BEND 6 2 7 BEND 6 2 8 BEND 7 2 8 BEND 2 6 9 BEND 2 6 10 BEND 2 6 11 BEND 9 6 10 BEND 9 6 11 BEND 10 6 11 TORS 5 1 2 6 TORS 1 2 6 10 1 1 1.000000000 2 2 1.000000000 3 3 1.000000000 4 4 1.000000000 5 5 1.000000000 6 6 1.000000000 7 7 1.000000000 8 8 1.000000000 9 9 1.000000000 10 10 1.000000000 11 11 1.000000000 12 -1.000000000 13 -1.000000000 11 14 -1.000000000 15 -1.000000000 16 1.000000000 12 12 1.000000000 13 -1.000000000 14 -1.000000000 12 15 1.000000000 13 13 1.000000000 14 -1.000000000 14 16 1.000000000 11 -1.000000000 15 15 1.000000000 12 -1.000000000 16 17 1.000000000 18 -1.000000000 19 -1.000000000 16 20 -1.000000000 21 -1.000000000 22 1.000000000 17 18 1.000000000 19 -1.000000000 20 -1.000000000 17 21 1.000000000 18 19 1.000000000 20 -1.000000000 19 21 1.000000000 18 -1.000000000 20 22 1.000000000 17 -1.000000000 21 23 1.000000000 24 -1.000000000 25 -1.000000000 21 26 -1.000000000 27 -1.000000000 28 1.000000000 22 24 1.000000000 25 -1.000000000 26 -1.000000000 22 27 1.000000000 23 25 1.000000000 26 -1.000000000 24 27 1.000000000 24 -1.000000000 25 28 1.000000000 23 -1.000000000 26 29 1.000000000 27 30 1.000000000 0 2.482262800 -0.445701323 -0.0000056692 0.000000000 1.115238799 0.0000075589 2.613211362 -1.909558662 -2.0609635089 2.613997488 -1.908405929 2.0617005020 4.446385411 1.148858914 -0.0008144719 -2.482262800 -0.445701323 0.0000056692 -0.000043463 2.594497406 -2.0842487125 0.000043463 2.594487957 2.0842657200 -2.613929458 -1.908475849 -2.0616513691 -4.446385411 1.148858914 0.0006935294 -2.613279392 -1.909486853 2.0610126417 12.000000 12.000000 18.998400 18.998400 18.998400 12.000000 18.998400 18.998400 18.998400 18.998400 18.998400 0

VIBRATIONAL ASSIGNMENTS

1 28.5 0.00000 0.00000 27 ( 49.9) 26 ( 49.9) 2 86.9 0.02484 0.00004 26 ( 50.5) -27 ( 50.5) 3 151.7 0.87045 0.00134 16 ( 44.6) -20 ( 25.8) 24 ( 5.0) -13 ( 5.0) 4 218.8 3.93641 0.00608 19 ( 23.1) 18 ( 23.1) -21 ( 10.7) -11 ( 10.7) 5 229.2 0.00000 0.00000 17 ( 44.1) -21 ( 12.7) 11 ( 12.7) 15 ( 5.5) 6 272.3 3.15207 0.00487 22 ( 22.8) 12 ( 22.8) -13 ( 8.9) -24 ( 8.9) 7 317.8 0.51596 0.00080 5 ( 21.4) 1 ( 21.4) -12 ( 9.2) 22 ( 9.2) 8 340.7 0.06920 0.00011 18 ( 19.3) -19 ( 19.3) 1 ( 15.4) -5 ( 15.4) 9 349.9 0.00000 0.00000 17 ( 45.3) 21 ( 20.0) -11 ( 20.0) 12 ( 6.7) 10 382.3 0.02180 0.00003 16 ( 38.2) 22 ( 15.7) -12 ( 15.7) 20 ( 8.8) 11 459.6 3.31696 0.00513 21 ( 26.1) 11 ( 26.1) 18 ( 9.5) 19 ( 9.5) 12 533.6 7.61874 0.01177 24 ( 13.3) 13 ( 13.3) 22 ( 9.9) 12 ( 9.9) 13 539.8 8.39415 0.01297 13 ( 18.4) -24 ( 18.4) 16 ( 12.9) 20 ( 10.6) 14 564.6 0.00000 0.00000 25 ( 16.0) -14 ( 16.0) 15 ( 16.0) 23 ( 15.9) 15 621.7 0.92357 0.00143 25 ( 11.7) 14 ( 11.7) -15 ( 11.7) 23 ( 11.7) 16 665.6 4.40616 0.00681 20 ( 28.6) 7 ( 11.5) 6 ( 11.5) -14 ( 7.5) 17 727.9 51.99352 0.08034 24 ( 14.2) 13 ( 14.2) -2 ( 7.2) 10 ( 7.2) 18 780.8 2.16962 0.00335 2 ( 9.7) 10 ( 9.7) 8 ( 9.6) 3 ( 9.6) 19 1017.9 241.12805 0.37257 4 ( 17.1) -9 ( 17.1) -18 ( 11.3) 19 ( 11.3) 20 1166.0 185.69498 0.28692 6 ( 22.6) 7 ( 22.6) -20 ( 10.3) -10 ( 5.2) 21 1224.1 74.03158 0.11439 4 ( 22.6) -9 ( 22.6) 10 ( 10.0) -2 ( 9.9) 22 1231.2 100.73320 0.15564 7 ( 39.6) -6 ( 39.5) -19 ( 5.2) -18 ( 5.2) 23 1235.7 0.00001 0.00000 8 ( 20.8) 3 ( 20.8) -2 ( 20.8) -10 ( 20.8) 24 1285.2 647.20185 1.00000 3 ( 20.0) 10 ( 20.0) -8 ( 19.9) -2 ( 19.9) 25 1285.8 411.89729 0.63643 9 ( 28.7) 4 ( 28.7) -2 ( 5.1) -8 ( 5.1) 26 1401.7 130.41294 0.20150 1 ( 27.6) -5 ( 27.6) 19 ( 5.4) -18 ( 5.4) 27 1410.2 6.91833 0.01069 5 ( 16.8) 1 ( 16.8) -7 ( 9.3) -6 ( 9.3)

CF3CF2CF2CF3

# INTDER ########################## 14 40 36 2 0 4200 0 0 0 1 1 1 0 0 0 0 STRE 1 2 STRE 1 3 STRE 1 4 STRE 1 5 STRE 2 6 STRE 2 7 STRE 2 8 STRE 6 9 STRE 6 10 STRE 6 11 STRE 10 12 STRE 10 13 STRE 10 14 BEND 2 1 3 BEND 2 1 4 BEND 2 1 5 BEND 3 1 4 BEND 3 1 5 BEND 4 1 5 BEND 1 2 6 BEND 1 2 7 BEND 1 2 8 BEND 6 2 7 BEND 6 2 8 BEND 7 2 8 BEND 2 6 9 BEND 2 6 10 BEND 2 6 11 BEND 9 6 10 BEND 9 6 11 BEND 10 6 11 BEND 6 10 12 BEND 6 10 13 BEND 6 10 14 BEND 12 10 13 BEND 12 10 14 BEND 13 10 14 TORS 5 1 2 6 TORS 1 2 6 10 TORS 2 6 10 14 1 1 1.000000000 2 2 1.000000000 3 3 1.000000000 4 4 1.000000000 5 5 1.000000000 6 6 1.000000000 7 7 1.000000000 8 8 1.000000000 9 9 1.000000000 10 10 1.000000000 11 11 1.000000000 12 12 1.000000000 13 13 1.000000000 14 14 1.000000000 15 -1.000000000 16 -1.000000000 14 17 -1.000000000 18 -1.000000000 19 1.000000000 15 15 1.000000000 16 -1.000000000 17 -1.000000000 15 18 1.000000000 16 16 1.000000000 17 -1.000000000 17 18 1.000000000 15 -1.000000000 18 19 1.000000000 14 -1.000000000 19 20 1.000000000 21 -1.000000000 22 -1.000000000 19 23 -1.000000000 24 -1.000000000 25 1.000000000 20 21 1.000000000 22 -1.000000000 23 -1.000000000 20 24 1.000000000 21 22 1.000000000 23 -1.000000000 22 24 1.000000000 21 -1.000000000 23 25 1.000000000 20 -1.000000000 24 26 1.000000000 27 -1.000000000 28 -1.000000000 24 29 -1.000000000 31 -1.000000000 31 1.000000000 25 27 1.000000000 28 -1.000000000 29 -1.000000000 25 30 1.000000000 26 28 1.000000000 29 -1.000000000 27 30 1.000000000 27 -1.000000000 28 31 1.000000000 26 -1.000000000 29 32 1.000000000 33 -1.000000000 34 -1.000000000 29 35 -1.000000000 36 -1.000000000 37 1.000000000 30 33 1.000000000 34 -1.000000000 35 -1.000000000 30 36 1.000000000 31 34 1.000000000 35 -1.000000000 32 36 1.000000000 33 -1.000000000 33 37 1.000000000 32 -1.000000000 34 38 1.000000000 35 39 1.000000000 36 40 1.000000000 0 3.758372083 -0.221356833 0.1746919395 1.101855760 0.971810486 -0.2194992325 4.090064347 -2.160009717 -1.4230241405 4.035298199 -1.042639306 2.5488057214 5.518937190 1.537105008 -0.2856037373 -1.102154336 -0.972182762 -0.2198053681 1.113092070 2.191458537 -2.4626285472 0.731238919 2.678365335 1.6522838077 -1.113957565 -2.191235549 -2.4631142067 -3.758194449 0.221364392 0.1749432731 -0.731471356 -2.678690368 1.6522460132 -4.035970941 1.039001584 2.5501757727 -5.519118604 -1.535734957 -0.2891677605 -4.088032892 2.162625097 -1.4201952207 12.000000 12.000000 18.998400 18.998400 18.998400 12.000000 18.998400 18.998400 18.998400 12.000000 18.998400 18.998400 18.998400 18.998400 0

1 37.2 0.00023 0.00000 35 ( 69.3) 36 ( 15.4) 34 ( 15.3) 2 66.2 0.08434 0.00010 36 ( 44.7) -34 ( 44.0) 3 69.3 0.00991 0.00001 36 ( 36.0) 34 ( 34.8) -35 ( 30.8) 4 128.4 0.52741 0.00063 19 ( 22.3) -25 ( 18.1) -23 ( 14.5) 27 ( 11.1) 5 182.9 0.01827 0.00002 19 ( 18.2) 25 ( 14.9) -23 ( 10.7) -27 ( 7.5) 6 213.0 4.76585 0.00572 28 ( 14.0) 22 ( 13.5) 26 ( 13.4) 21 ( 13.4) 7 241.2 0.06311 0.00008 29 ( 13.4) 20 ( 11.1) 14 ( 10.0) 28 ( 8.7) 8 242.9 0.04603 0.00006 24 ( 35.1) -20 ( 34.6) 25 ( 6.4) -21 ( 4.6) 9 291.8 6.65145 0.00799 15 ( 17.4) 30 ( 15.5) 22 ( 9.4) -26 ( 9.4) 10 295.7 0.00607 0.00001 5 ( 20.0) 30 ( 17.1) -15 ( 16.4) -32 ( 8.6) 11 331.9 0.01331 0.00002 21 ( 16.4) 28 ( 16.4) -5 ( 12.3) -22 ( 9.8) 12 333.9 0.18361 0.00022 24 ( 31.5) 20 ( 30.8) -14 ( 12.8) -29 ( 10.9) 13 365.7 0.00066 0.00000 9 ( 12.9) -1 ( 12.8) -30 ( 9.2) 19 ( 7.7) 14 385.7 0.01075 0.00001 19 ( 26.3) 25 ( 24.4) -15 ( 9.4) 27 ( 8.3) 15 421.3 2.16118 0.00260 29 ( 24.9) -14 ( 22.2) 15 ( 9.6) 20 ( 8.2) 16 503.6 2.11064 0.00253 29 ( 16.0) -17 ( 10.2) -15 ( 9.9) 33 ( 9.9) 17 527.1 13.41864 0.01611 30 ( 13.4) 32 ( 11.5) 16 ( 11.4) 31 ( 8.0) 18 545.8 0.05484 0.00007 32 ( 19.4) -16 ( 19.3) 30 ( 8.9) -15 ( 5.8) 19 586.8 1.72616 0.00207 33 ( 18.1) 17 ( 17.7) 31 ( 11.5) -18 ( 11.5) 20 596.4 19.87168 0.02386 18 ( 16.5) 31 ( 16.4) 27 ( 14.7) -23 ( 13.6) 21 624.3 2.42781 0.00292 33 ( 13.5) -17 ( 13.1) 6 ( 8.6) -8 ( 8.6) 22 693.1 0.51253 0.00062 27 ( 15.8) 23 ( 15.4) 10 ( 9.7) 7 ( 9.7) 23 730.4 83.62576 0.10043 16 ( 14.1) 32 ( 14.1) 13 ( 8.3) -2 ( 8.3) 24 768.4 0.30797 0.00037 2 ( 9.0) 13 ( 9.0) 3 ( 8.0) 11 ( 8.0) 25 914.6 182.63817 0.21933 4 ( 15.8) -12 ( 15.8) 1 ( 9.0) -9 ( 9.0) 26 1123.6 5.47711 0.00658 13 ( 8.4) 2 ( 8.4) 3 ( 5.5) 11 ( 5.5) 27 1167.4 187.12326 0.22472 10 ( 21.0) -7 ( 20.8) -6 ( 13.3) 8 ( 13.1) 28 1215.1 30.29376 0.03638 10 ( 19.0) 7 ( 19.0) -8 ( 15.4) -6 ( 15.1) 29 1220.9 10.08285 0.01211 6 ( 19.1) -8 ( 18.9) -7 ( 13.2) 10 ( 13.0) 30 1244.6 3.17981 0.00382 12 ( 25.2) 4 ( 24.8) -13 ( 14.1) -2 ( 13.5) 31 1254.2 474.07992 0.56933 2 ( 29.5) -13 ( 29.0) -4 ( 10.7) 12 ( 10.2) 32 1266.8 71.44122 0.08579 3 ( 22.3) -11 ( 22.3) 12 ( 6.7) -4 ( 6.7) 33 1278.3 832.69854 1.00000 11 ( 21.6) 3 ( 21.5) -2 ( 9.5) -13 ( 9.3) 34 1353.2 1.18092 0.00142 5 ( 40.8) -8 ( 5.9) -6 ( 5.8) -7 ( 5.2) 35 1358.6 229.96593 0.27617 1 ( 21.2) -9 ( 21.2) 12 ( 8.1) -4 ( 8.0) 36 1434.9 1.35519 0.00163 9 ( 20.7) 1 ( 20.6) 27 ( 4.9) 23 ( 4.9)

CF3OCF3

# INTDER ########################## 9 23 21 2 0 4200 0 0 0 1 1 1 0 0 0 0 STRE 1 2 STRE 1 3 STRE 1 4 STRE 1 5 STRE 2 6 STRE 6 7 STRE 6 8 STRE 6 9 BEND 2 1 3 BEND 2 1 4 BEND 2 1 5 BEND 3 1 4 BEND 3 1 5 BEND 4 1 5 BEND 1 2 6 BEND 2 6 7 BEND 2 6 8 BEND 2 6 9 BEND 7 6 8 BEND 7 6 9 BEND 8 6 9 TORS 3 1 2 6 TORS 1 2 6 8 1 1 1.000000000 2 2 1.000000000 3 3 1.000000000 4 4 1.000000000 5 5 1.000000000 6 6 1.000000000 7 7 1.000000000 8 8 1.000000000 9 15 1.000000000 10 9 1.000000000 10 -1.000000000 11 -1.000000000 10 12 -1.000000000 13 -1.000000000 14 1.000000000 11 10 1.000000000 11 -1.000000000 12 -1.000000000 11 13 1.000000000 12 13 1.000000000 10 -1.000000000 13 12 1.000000000 11 -1.000000000 14 14 1.000000000 9 -1.000000000 15 16 1.000000000 17 -1.000000000 18 -1.000000000 15 19 -1.000000000 20 -1.000000000 21 1.000000000 16 17 1.000000000 18 -1.000000000 19 -1.000000000 16 20 1.000000000 17 20 1.000000000 17 -1.000000000 18 19 1.000000000 18 -1.000000000 19 21 1.000000000 16 -1.000000000 20 22 1.000000000 21 23 1.000000000 0 -2.252056380 0.008585025 -0.1492411099 0.000000000 0.000000000 -1.4731377840 -4.024505973 0.735468126 -1.7748023024 -2.205589907 1.600575235 1.8177860098 -2.829643569 -2.298169473 0.7112380600 2.252056380 -0.008585025 -0.1492411099 2.829643569 2.298169473 0.7112380600 4.024505973 -0.735466236 -1.7748023024 2.205589907 -1.600577125 1.8177860098 12.000000 15.994915 18.998400 18.998400 18.998400 12.000000 18.998400 18.998400 18.998400 0 ------VIBRATIONAL ASSIGNMENTS

1 52.3 0.00044 0.00000 20 ( 48.4) 21 ( 48.4) 2 96.3 0.04682 0.00006 21 ( 51.5) -20 ( 51.5) 3 176.6 0.50839 0.00067 9 ( 75.3) -16 ( 4.8) -10 ( 4.8) -12 ( 4.7) 4 343.6 0.01048 0.00001 11 ( 45.2) -15 ( 38.4) -16 ( 7.4) 5 356.3 0.28379 0.00038 16 ( 39.6) -10 ( 39.3) 6 367.4 0.00973 0.00001 10 ( 22.7) 16 ( 15.5) 5 ( 13.0) 1 ( 13.0) 7 465.2 0.38892 0.00052 15 ( 46.2) 11 ( 44.4) 10 ( 4.2) 8 527.5 3.32844 0.00441 17 ( 20.8) 14 ( 20.7) 10 ( 18.4) 16 ( 18.1) 9 569.4 3.45968 0.00458 18 ( 19.0) -12 ( 19.0) -17 ( 13.2) 14 ( 13.2) 10 586.0 0.00035 0.00000 19 ( 22.7) 13 ( 22.7) -12 ( 11.4) -18 ( 11.4) 11 654.6 9.03347 0.01197 13 ( 22.9) -19 ( 22.9) 18 ( 12.0) -12 ( 12.0) 12 690.4 32.74692 0.04339 14 ( 23.5) -17 ( 23.4) -19 ( 12.0) 13 ( 12.0) 13 744.6 2.76487 0.00366 12 ( 18.0) 18 ( 18.0) 7 ( 15.5) 2 ( 15.5) 14 855.8 0.35227 0.00047 3 ( 16.7) 8 ( 16.7) 1 ( 12.8) 5 ( 12.8) 15 972.4 93.54744 0.12396 4 ( 14.7) -6 ( 14.7) 3 ( 13.4) -8 ( 13.4) 16 1204.5 434.76645 0.57613 5 ( 35.1) -1 ( 35.1) -8 ( 7.9) 3 ( 7.9) 17 1231.6 0.96730 0.00128 6 ( 25.7) 4 ( 25.7) -8 ( 12.9) -3 ( 12.9) 18 1264.3 754.62804 1.00000 8 ( 17.7) -3 ( 17.7) -12 ( 9.0) 18 ( 9.0) 19 1281.7 723.13137 0.95826 7 ( 19.1) -2 ( 19.1) 4 ( 17.0) -6 ( 17.0) 20 1301.0 114.09894 0.15120 1 ( 18.7) 5 ( 18.7) -2 ( 6.7) -7 ( 6.7) 21 1349.3 596.68676 0.79070 7 ( 22.6) 2 ( 22.6) -3 ( 9.8) -8 ( 9.8)

CF3OCF2CF3

# INTDER ########################## 12 33 30 2 0 4200 0 0 0 1 1 1 0 0 0 0 STRE 1 2 STRE 1 3 STRE 1 4 STRE 1 5 STRE 2 6 STRE 6 7 STRE 6 8 STRE 6 9 STRE 7 10 STRE 7 11 STRE 7 12 BEND 2 1 3 BEND 2 1 4 BEND 2 1 5 BEND 3 1 4 BEND 3 1 5 BEND 4 1 5 BEND 2 6 7 BEND 2 6 8 BEND 2 6 9 BEND 7 6 8 BEND 7 6 9 BEND 8 6 9 BEND 6 7 10 BEND 6 7 11 BEND 6 7 12 BEND 10 7 11 BEND 10 7 12 BEND 11 7 12 BEND 1 2 6 TORS 3 1 2 6 TORS 1 2 6 8 TORS 2 6 7 10 1 1 1.000000000 2 2 1.000000000 3 3 1.000000000 4 4 1.000000000 5 5 1.000000000 6 6 1.000000000 7 7 1.000000000 8 8 1.000000000 9 9 1.000000000 10 10 1.000000000 11 11 1.000000000 12 12 1.000000000 13 -1.000000000 14 -1.000000000 12 15 -1.000000000 16 -1.000000000 17 1.000000000 13 13 1.000000000 14 -1.000000000 15 -1.000000000 13 16 1.000000000 14 14 1.000000000 15 -1.000000000 15 16 1.000000000 13 -1.000000000 16 17 1.000000000 12 -1.000000000 17 18 1.000000000 19 -1.000000000 20 -1.000000000 17 21 -1.000000000 22 -1.000000000 23 1.000000000 18 19 1.000000000 20 -1.000000000 21 -1.000000000 18 22 1.000000000 19 20 1.000000000 21 -1.000000000 20 22 1.000000000 19 -1.000000000 21 23 1.000000000 18 -1.000000000 22 24 1.000000000 25 -1.000000000 26 -1.000000000 22 27 -1.000000000 28 -1.000000000 29 1.000000000 23 25 1.000000000 26 -1.000000000 27 -1.000000000 23 28 1.000000000 24 26 1.000000000 27 -1.000000000 25 28 1.000000000 25 -1.000000000 26 29 1.000000000 24 -1.000000000 27 30 1.000000000 28 31 1.000000000 29 32 1.000000000 30 33 1.000000000 0 3.543699211 0.383444300 0.0886659434 1.040197780 0.905781571 0.6427487210 4.922414946 1.920880011 1.5187274235 4.061487911 0.843244868 -2.3418693873 4.152808919 -2.018550498 0.5943849638 -0.796927684 -0.837273334 0.0118863765 -3.359857218 0.581153102 0.0473527538 -0.889176548 -2.747965833 1.6960857664 -0.425851641 -1.846037413 -2.2992201615 -3.765611623 1.582069148 2.3337983676 -5.219362708 -1.048979337 -0.4884185790 -3.352602560 2.425317797 -1.6834246023 12.000000 15.994915 18.998400 18.998400 18.998400 12.000000 12.000000 18.998400 18.998400 18.998400 18.998400 18.998400 0

1 46.3 0.00388 0.00001 28 ( 45.5) 29 ( 38.4) 30 ( 12.8) 2 59.4 0.00461 0.00001 30 ( 53.5) -29 ( 40.3) 28 ( 4.4) 3 88.8 0.05836 0.00008 28 ( 42.7) -30 ( 30.5) -29 ( 16.5) 17 ( 4.8) 4 129.4 0.58918 0.00085 27 ( 35.5) -17 ( 23.7) 21 ( 14.3) 28 ( 7.1) 5 212.6 0.54872 0.00079 27 ( 38.3) 17 ( 10.1) -21 ( 7.8) 14 ( 7.1) 6 227.6 2.85826 0.00413 18 ( 26.7) -22 ( 21.0) 24 ( 10.9) 20 ( 10.6) 7 310.7 1.64367 0.00238 23 ( 28.3) 6 ( 20.1) -25 ( 16.6) -19 ( 8.1) 8 331.2 0.02524 0.00004 18 ( 39.4) 13 ( 31.9) 22 ( 12.3) -20 ( 4.9) 9 350.2 0.24552 0.00035 12 ( 41.7) 19 ( 11.4) 5 ( 10.7) -20 ( 8.7) 10 372.1 0.63780 0.00092 17 ( 31.2) 23 ( 18.5) -12 ( 14.8) -6 ( 10.9) 11 422.1 0.53903 0.00078 13 ( 36.9) -22 ( 27.4) -23 ( 9.8) -18 ( 8.0) 12 513.6 1.18486 0.00171 13 ( 22.7) -18 ( 12.2) 20 ( 11.4) 24 ( 9.9) 13 523.4 7.62293 0.01102 12 ( 18.0) 17 ( 16.8) 21 ( 11.6) -25 ( 10.9) 14 552.6 2.79088 0.00403 16 ( 24.2) 25 ( 19.5) -26 ( 10.7) 12 ( 7.8) 15 597.3 3.48488 0.00504 26 ( 20.6) 24 ( 19.3) -15 ( 15.9) 11 ( 7.5) 16 622.4 11.40424 0.01649 14 ( 37.6) -21 ( 14.4) 26 ( 9.3) -17 ( 5.8) 17 648.7 5.91274 0.00855 15 ( 20.6) -16 ( 11.1) 7 ( 10.0) 21 ( 9.6) 18 680.0 33.47351 0.04839 15 ( 23.9) 16 ( 14.7) -14 ( 11.7) -25 ( 9.8) 19 756.0 17.52970 0.02534 11 ( 13.3) 25 ( 12.7) 9 ( 12.4) 10 ( 11.6) 20 839.6 7.07621 0.01023 8 ( 16.1) 5 ( 13.4) 4 ( 11.8) 7 ( 9.9) 21 909.5 55.68007 0.08049 2 ( 19.4) 3 ( 18.1) 4 ( 15.1) 1 ( 13.4) 22 1117.4 75.05844 0.10850 7 ( 15.8) 8 ( 11.8) -10 ( 9.4) -9 ( 9.4) 23 1196.7 637.74238 0.92192 1 ( 36.9) -5 ( 30.5) 8 ( 7.2) 24 1209.8 127.49173 0.18430 7 ( 37.0) -8 ( 26.0) 19 ( 9.3) 3 ( 5.6) 25 1252.8 75.13872 0.10862 3 ( 31.3) -11 ( 16.6) -4 ( 16.6) 14 ( 7.0) 26 1265.6 322.82775 0.46668 10 ( 41.5) -9 ( 38.1) -26 ( 7.1) 25 ( 5.7) 27 1271.5 691.75171 1.00000 11 ( 30.0) 3 ( 13.4) -10 ( 8.2) -9 ( 7.7) 28 1280.5 318.41528 0.46030 5 ( 18.8) -2 ( 14.9) 15 ( 11.6) -4 ( 11.4) 29 1313.9 586.48923 0.84783 2 ( 41.5) -4 ( 15.2) 16 ( 12.9) 5 ( 5.7) 30 1464.3 10.61875 0.01535 6 ( 42.7) 21 ( 5.2) 19 ( 5.2) -8 ( 5.0)

CF3CF2OCF2CF3

# INTDER ########################## 15 43 39 2 0 4200 0 0 0 1 1 1 0 0 0 0 STRE 1 2 STRE 1 3 STRE 1 4 STRE 1 5 STRE 3 13 STRE 3 14 STRE 3 15 STRE 2 6 STRE 6 7 STRE 6 8 STRE 6 9 STRE 7 10 STRE 7 11 STRE 7 12 BEND 2 1 3 BEND 2 1 4 BEND 2 1 5 BEND 3 1 4 BEND 3 1 5 BEND 4 1 5 BEND 1 3 13 BEND 1 3 14 BEND 1 3 15 BEND 13 3 14 BEND 13 3 15 BEND 14 3 15 BEND 2 6 7 BEND 2 6 8 BEND 2 6 9 BEND 7 6 8 BEND 7 6 9 BEND 8 6 9 BEND 6 7 10 BEND 6 7 11 BEND 6 7 12 BEND 10 7 11 BEND 10 7 12 BEND 11 7 12 BEND 1 2 6 TORS 14 3 1 2 TORS 3 1 2 6 TORS 1 2 6 7 TORS 2 6 7 10 1 1 1.000000000 2 2 1.000000000 3 3 1.000000000 4 4 1.000000000 5 5 1.000000000 6 6 1.000000000 7 7 1.000000000 8 8 1.000000000 9 9 1.000000000 10 10 1.000000000 11 11 1.000000000 12 12 1.000000000 13 13 1.000000000 14 14 1.000000000 15 15 1.000000000 16 -1.000000000 17 -1.000000000 15 18 -1.000000000 19 -1.000000000 20 1.000000000 16 16 1.000000000 17 -1.000000000 18 -1.000000000 16 19 1.000000000 17 17 1.000000000 18 -1.000000000 18 19 1.000000000 16 -1.000000000 19 20 1.000000000 15 -1.000000000 20 21 1.000000000 22 -1.000000000 23 -1.000000000 20 24 -1.000000000 25 -1.000000000 26 1.000000000 21 22 1.000000000 23 -1.000000000 24 -1.000000000 21 25 1.000000000 22 23 1.000000000 24 -1.000000000 23 25 1.000000000 22 -1.000000000 24 26 1.000000000 21 -1.000000000 25 27 1.000000000 28 -1.000000000 29 -1.000000000 25 30 -1.000000000 31 -1.000000000 32 1.000000000 26 28 1.000000000 29 -1.000000000 30 -1.000000000 26 31 1.000000000 27 29 1.000000000 30 -1.000000000 28 31 1.000000000 28 -1.000000000 29 32 1.000000000 27 -1.000000000 30 33 1.000000000 34 -1.000000000 35 -1.000000000 30 36 -1.000000000 37 -1.000000000 38 1.000000000 31 34 1.000000000 35 -1.000000000 36 -1.000000000 31 37 1.000000000 32 35 1.000000000 36 -1.000000000 33 37 1.000000000 34 -1.000000000 34 38 1.000000000 33 -1.000000000 35 39 1.000000000 36 40 1.000000000 37 41 1.000000000 38 42 1.000000000 39 43 1.000000000 0 2.225364000 -0.912104594 -0.3825107757 -0.000228656 0.405242289 -0.0011905274 4.416176251 0.948604651 0.1807655189 2.421339924 -1.719932218 -2.7895001205 2.422674070 -2.936809930 1.1494598475 -2.225133454 -0.911879716 0.3822216476 -4.416316091 0.948459142 -0.1809280353 -2.419563581 -1.718320282 2.7899215294 -2.423278782 -2.938006127 -1.1481124729 -4.245896822 2.968228514 1.3313289664 -6.624704683 -0.215379629 0.2308753829 -4.313225869 1.698791854 -2.5936772650 4.246766096 2.967242077 -1.3331979054 6.624782162 -0.215570492 -0.2285472405 4.311249215 1.700821419 2.5928079910 12.000000 15.994915 12.000000 18.998400 18.998400 12.000000 12.000000 18.998400 18.998400 18.998400 18.998400 18.998400 18.998400 18.998400 18.998400 0 VIBRATIONAL ASSIGNMENTS

1 36.7 0.00007 0.00000 37 ( 37.7) 38 ( 37.2) 39 ( 12.0) 36 ( 11.2) 2 46.4 0.01401 0.00001 38 ( 32.2) -37 ( 31.9) 36 ( 18.6) -39 ( 17.5) 3 64.9 0.03035 0.00003 39 ( 32.2) 36 ( 31.5) 35 ( 8.0) -38 ( 7.7) 4 88.9 0.11395 0.00012 39 ( 32.6) -36 ( 29.4) -37 ( 17.7) 38 ( 16.8) 5 91.5 0.31475 0.00033 35 ( 22.6) -25 ( 12.4) -15 ( 12.0) 29 ( 9.7) 6 192.5 1.43941 0.00151 15 ( 19.6) -25 ( 19.5) -19 ( 7.8) 29 ( 7.7) 7 204.6 0.03759 0.00004 35 ( 42.0) 17 ( 10.2) 27 ( 10.2) 1 ( 4.3) 8 227.0 0.44534 0.00047 26 ( 13.6) 16 ( 13.5) -20 ( 10.4) -30 ( 10.2) 9 229.4 5.03867 0.00529 16 ( 15.4) -26 ( 15.4) -20 ( 8.4) 30 ( 8.3) 10 305.2 0.98237 0.00103 21 ( 20.2) 31 ( 20.2) -33 ( 8.6) -23 ( 8.6) 11 314.1 2.77453 0.00291 9 ( 12.0) -2 ( 12.0) 17 ( 10.5) -27 ( 10.5) 12 322.6 0.02963 0.00003 16 ( 30.8) 26 ( 30.8) 30 ( 9.6) 20 ( 9.5) 13 368.2 0.00108 0.00000 25 ( 9.8) 15 ( 9.7) 31 ( 9.2) 21 ( 9.2) 14 369.9 0.91656 0.00096 15 ( 19.5) -25 ( 19.4) 21 ( 15.1) -31 ( 15.0) 15 398.9 0.35444 0.00037 20 ( 22.9) -30 ( 22.8) -26 ( 17.7) 16 ( 17.7) 16 463.1 0.42092 0.00044 20 ( 16.0) 30 ( 15.9) 18 ( 11.9) 28 ( 11.9) 17 520.8 14.84380 0.01557 21 ( 10.8) -31 ( 10.8) 23 ( 9.4) -33 ( 9.4) 18 538.5 7.13501 0.00748 15 ( 13.3) 25 ( 13.3) -33 ( 12.8) -23 ( 12.7) 19 547.3 6.42778 0.00674 26 ( 12.7) -16 ( 12.7) -32 ( 10.5) 22 ( 10.4) 20 580.1 0.01711 0.00002 24 ( 16.8) 34 ( 16.7) -23 ( 5.9) -33 ( 5.9) 21 606.3 1.47667 0.00155 32 ( 17.7) 22 ( 17.6) -27 ( 6.0) -17 ( 6.0) 22 628.0 1.61018 0.00169 17 ( 13.5) -27 ( 13.5) 34 ( 9.2) -24 ( 9.2) 23 648.6 2.35244 0.00247 19 ( 23.1) -29 ( 23.1) -10 ( 5.3) 3 ( 5.3) 24 702.9 92.01300 0.09652 18 ( 13.4) -28 ( 13.4) -33 ( 13.1) 23 ( 13.0) 25 758.6 11.34377 0.01190 14 ( 8.1) 7 ( 8.1) 12 ( 7.5) 5 ( 7.5) 26 831.7 0.22580 0.00024 4 ( 14.6) 11 ( 13.7) 1 ( 12.9) 8 ( 11.9) 27 832.3 22.77571 0.02389 6 ( 9.9) -13 ( 9.9) -9 ( 8.4) 2 ( 8.2) 28 1115.4 108.43616 0.11375 13 ( 7.8) 6 ( 7.2) -28 ( 6.6) -18 ( 6.4) 29 1116.6 106.38358 0.11159 4 ( 13.8) -11 ( 13.7) 3 ( 10.1) -10 ( 9.4) 30 1189.1 597.22317 0.62647 1 ( 34.2) -8 ( 34.0) 11 ( 4.2) -4 ( 4.1) 31 1208.4 3.16872 0.00332 10 ( 26.6) 3 ( 25.8) -11 ( 11.1) -4 ( 10.8) 32 1227.4 159.70770 0.16753 3 ( 19.2) -10 ( 18.4) -4 ( 15.1) 11 ( 14.8) 33 1261.3 0.23250 0.00024 14 ( 26.5) 7 ( 26.3) -5 ( 11.5) -12 ( 11.1) 34 1263.7 405.65055 0.42551 13 ( 21.9) -6 ( 21.8) -12 ( 17.6) 5 ( 17.4) 35 1265.4 531.59721 0.55763 11 ( 16.0) 4 ( 15.8) -8 ( 15.3) -1 ( 14.8) 36 1267.2 158.13365 0.16588 6 ( 23.4) 13 ( 22.9) -5 ( 11.5) -12 ( 10.8) 37 1274.0 953.31984 1.00000 7 ( 24.1) -14 ( 23.8) 12 ( 7.9) -5 ( 7.8) 38 1444.0 2.12131 0.00223 9 ( 21.7) -2 ( 21.7) -8 ( 4.9) 1 ( 4.8) 39 1475.5 2.33479 0.00245 2 ( 22.1) 9 ( 22.1) -35 ( 4.3)

CF3SCF3

# INTDER ########################## 9 23 21 2 0 4200 0 0 0 1 1 1 0 0 0 0 STRE 1 2 STRE 1 3 STRE 1 4 STRE 1 5 STRE 2 6 STRE 6 7 STRE 6 8 STRE 6 9 BEND 2 1 3 BEND 2 1 4 BEND 2 1 5 BEND 3 1 4 BEND 3 1 5 BEND 4 1 5 BEND 1 2 6 BEND 2 6 7 BEND 2 6 8 BEND 2 6 9 BEND 7 6 8 BEND 7 6 9 BEND 8 6 9 TORS 3 1 2 6 TORS 1 2 6 8 1 1 1.000000000 2 2 1.000000000 3 3 1.000000000 4 4 1.000000000 5 5 1.000000000 6 6 1.000000000 7 7 1.000000000 8 8 1.000000000 9 15 1.000000000 10 9 1.000000000 10 -1.000000000 11 -1.000000000 10 12 -1.000000000 13 -1.000000000 14 1.000000000 11 10 1.000000000 11 -1.000000000 12 -1.000000000 11 13 1.000000000 12 13 1.000000000 10 -1.000000000 13 12 1.000000000 11 -1.000000000 14 14 1.000000000 9 -1.000000000 15 16 1.000000000 17 -1.000000000 18 -1.000000000 15 19 -1.000000000 20 -1.000000000 21 1.000000000 16 17 1.000000000 18 -1.000000000 19 -1.000000000 16 20 1.000000000 17 20 1.000000000 17 -1.000000000 18 19 1.000000000 18 -1.000000000 19 21 1.000000000 16 -1.000000000 20 22 1.000000000 21 23 1.000000000 0 2.591279202 -0.002817581 0.0791814086 0.000000000 0.000000000 -2.1545143939 4.699329014 -0.478576886 -1.2654663465 2.360675940 -1.784080857 1.8739562250 2.903768071 2.226588543 1.2538464214 -2.591279202 0.002817581 0.0791814086 -2.903768071 -2.226588543 1.2538464214 -4.699329014 0.478576886 -1.2654663465 -2.360675940 1.784080857 1.8739562250 12.000000 31.972070 18.998400 18.998400 18.998400 12.000000 18.998400 18.998400 18.998400 0

1 29.4 0.00626 0.00001 21 ( 48.2) 20 ( 48.2) 2 78.8 0.14242 0.00024 20 ( 50.3) -21 ( 50.2) 3 135.1 1.15928 0.00197 9 ( 73.6) -12 ( 4.0) 4 284.8 0.88185 0.00150 10 ( 33.4) -16 ( 29.0) 12 ( 5.5) -18 ( 5.3) 5 287.6 0.00037 0.00000 11 ( 40.7) -15 ( 33.1) -16 ( 7.8) 13 ( 5.6) 6 310.7 0.00715 0.00001 10 ( 22.8) 16 ( 17.1) 1 ( 16.0) 5 ( 16.0) 7 364.5 0.09359 0.00016 11 ( 43.2) 15 ( 39.0) 16 ( 5.4) 8 484.7 9.73467 0.01657 10 ( 21.5) 16 ( 19.2) -1 ( 13.9) -5 ( 13.9) 9 490.3 6.95693 0.01185 5 ( 25.3) -1 ( 25.3) 16 ( 7.0) -19 ( 6.8) 10 543.2 1.89621 0.00323 17 ( 19.8) -14 ( 19.7) -19 ( 15.2) 13 ( 15.0) 11 544.2 0.00019 0.00000 19 ( 20.6) 13 ( 20.5) -12 ( 12.1) -18 ( 12.0) 12 545.6 2.24880 0.00383 18 ( 17.9) -12 ( 17.9) -17 ( 11.2) 14 ( 11.2) 13 595.0 6.10240 0.01039 18 ( 16.5) 12 ( 16.4) 9 ( 11.0) -17 ( 9.6) 14 768.9 2.28242 0.00389 8 ( 9.9) 3 ( 9.9) 6 ( 9.1) 4 ( 9.1) 15 769.5 23.80195 0.04053 1 ( 11.2) -5 ( 11.2) 4 ( 7.8) -6 ( 7.8) 16 1105.0 497.35162 0.84681 6 ( 11.5) -4 ( 11.5) 8 ( 11.5) -3 ( 11.5) 17 1179.3 302.15252 0.51445 2 ( 34.2) -7 ( 34.2) 8 ( 7.7) -3 ( 7.7) 18 1183.2 3.94982 0.00673 4 ( 29.1) 6 ( 29.1) -8 ( 13.6) -3 ( 13.6) 19 1191.1 33.61365 0.05723 7 ( 23.6) 2 ( 23.6) -19 ( 7.0) -13 ( 7.0) 20 1213.8 587.32569 1.00000 4 ( 23.9) -6 ( 23.9) 8 ( 19.3) -3 ( 19.3) 21 1247.0 489.88218 0.83409 3 ( 19.0) 8 ( 19.0) -7 ( 12.0) -2 ( 12.0)

CF3SCF2CF3

# INTDER ########################## 12 33 30 2 0 4200 0 0 0 1 1 1 0 0 0 0 STRE 1 2 STRE 1 3 STRE 1 4 STRE 1 5 STRE 2 6 STRE 6 7 STRE 6 8 STRE 6 9 STRE 7 10 STRE 7 11 STRE 7 12 BEND 2 1 3 BEND 2 1 4 BEND 2 1 5 BEND 3 1 4 BEND 3 1 5 BEND 4 1 5 BEND 2 6 7 BEND 2 6 8 BEND 2 6 9 BEND 7 6 8 BEND 7 6 9 BEND 8 6 9 BEND 6 7 10 BEND 6 7 11 BEND 6 7 12 BEND 10 7 11 BEND 10 7 12 BEND 11 7 12 BEND 1 2 6 TORS 3 1 2 6 TORS 1 2 6 8 TORS 2 6 7 10 1 1 1.000000000 2 2 1.000000000 3 3 1.000000000 4 4 1.000000000 5 5 1.000000000 6 6 1.000000000 7 7 1.000000000 8 8 1.000000000 9 9 1.000000000 10 10 1.000000000 11 11 1.000000000 12 12 1.000000000 13 -1.000000000 14 -1.000000000 12 15 -1.000000000 16 -1.000000000 17 1.000000000 13 13 1.000000000 14 -1.000000000 15 -1.000000000 13 16 1.000000000 14 14 1.000000000 15 -1.000000000 15 16 1.000000000 13 -1.000000000 16 17 1.000000000 12 -1.000000000 17 18 1.000000000 19 -1.000000000 20 -1.000000000 17 21 -1.000000000 22 -1.000000000 23 1.000000000 18 19 1.000000000 20 -1.000000000 21 -1.000000000 18 22 1.000000000 19 20 1.000000000 21 -1.000000000 20 22 1.000000000 19 -1.000000000 21 23 1.000000000 18 -1.000000000 22 24 1.000000000 25 -1.000000000 26 -1.000000000 22 27 -1.000000000 28 -1.000000000 29 1.000000000 23 25 1.000000000 26 -1.000000000 27 -1.000000000 23 28 1.000000000 24 26 1.000000000 27 -1.000000000 25 28 1.000000000 25 -1.000000000 26 29 1.000000000 24 -1.000000000 27 30 1.000000000 28 31 1.000000000 29 32 1.000000000 30 33 1.000000000 0 3.970028953 0.118982817 -0.0936491508 1.111009592 1.878415978 0.5988333787 5.911973739 1.587640061 0.6461729045 4.268692586 -0.375225882 -2.5642428930 4.098664490 -2.084868542 1.1568430070 -1.119112737 -0.697401486 0.2489638401 -3.819036067 0.369637962 -0.1780329751 -1.201465106 -2.181146302 2.3412835723 -0.562040413 -2.211079561 -1.7440829168 -4.404577113 1.986937272 1.6930773226 -5.494238471 -1.519141273 -0.1907848461 -3.946726741 1.596665392 -2.3877141398 12.000000 31.972070 18.998400 18.998400 18.998400 12.000000 12.000000 18.998400 18.998400 18.998400 18.998400 18.998400 0

1 40.4 0.08626 0.00020 29 ( 83.6) 30 ( 10.4) 28 ( 4.1) 2 56.9 0.00977 0.00002 30 ( 48.0) 28 ( 36.7) -29 ( 15.4) 3 71.8 0.18576 0.00044 28 ( 51.6) -30 ( 39.0) 4 117.4 1.03276 0.00245 27 ( 46.1) -17 ( 17.5) 21 ( 11.5) 28 ( 5.6) 5 168.5 0.48160 0.00114 27 ( 27.8) 17 ( 23.6) -21 ( 13.1) 1 ( 6.4) 6 224.9 2.25984 0.00535 22 ( 21.9) -18 ( 20.9) -20 ( 12.7) -24 ( 12.6) 7 287.7 0.29895 0.00071 18 ( 36.3) 13 ( 29.2) -19 ( 9.2) 23 ( 9.1) 8 290.6 0.33570 0.00079 12 ( 48.9) 5 ( 18.5) -16 ( 11.9) 9 304.0 2.83576 0.00671 20 ( 16.7) 23 ( 15.0) -25 ( 14.5) -19 ( 12.3) 10 353.2 0.09472 0.00022 13 ( 39.3) -18 ( 32.4) -22 ( 12.3) 11 364.6 0.07803 0.00018 23 ( 25.1) 17 ( 21.7) -6 ( 17.0) -22 ( 5.6) 12 442.5 1.89594 0.00449 22 ( 29.4) 23 ( 17.8) 20 ( 16.8) 19 ( 14.1) 13 467.8 7.86568 0.01862 5 ( 27.2) -12 ( 19.4) -21 ( 14.3) -20 ( 8.5) 14 488.9 8.62794 0.02043 1 ( 38.0) -16 ( 17.6) -12 ( 8.5) -15 ( 6.9) 15 543.6 2.47345 0.00586 15 ( 46.6) 14 ( 16.5) 13 ( 11.5) -3 ( 7.6) 16 545.8 3.30638 0.00783 25 ( 26.0) 14 ( 12.2) 23 ( 9.6) -17 ( 8.5) 17 564.8 3.09255 0.00732 16 ( 26.9) 14 ( 18.4) 26 ( 7.4) -25 ( 7.3) 18 593.2 1.45372 0.00344 24 ( 32.5) 26 ( 21.6) 11 ( 9.7) -9 ( 9.1) 19 657.8 9.75948 0.02311 21 ( 25.8) -26 ( 13.1) 8 ( 12.5) 7 ( 9.0) 20 755.5 31.13835 0.07373 25 ( 17.4) 9 ( 16.9) 11 ( 15.1) 5 ( 7.3) 21 768.1 15.35455 0.03636 1 ( 19.4) 4 ( 17.0) 3 ( 16.4) 2 ( 13.9) 22 990.1 311.33614 0.73717 5 ( 18.3) -10 ( 18.1) -19 ( 16.1) 20 ( 15.4) 23 1109.4 111.17115 0.26323 7 ( 22.8) -4 ( 14.1) 8 ( 14.1) -3 ( 8.8) 24 1158.8 79.83439 0.18903 7 ( 46.8) -8 ( 17.7) 3 ( 13.8) 19 ( 4.1) 25 1172.7 282.15142 0.66806 2 ( 41.7) 8 ( 25.1) -15 ( 7.5) 14 ( 6.9) 26 1205.0 334.60699 0.79227 3 ( 48.8) -4 ( 25.3) 15 ( 7.0) 8 ( 4.6) 27 1221.2 422.34130 1.00000 4 ( 32.9) -2 ( 25.4) 8 ( 9.9) -16 ( 8.6) 28 1248.5 284.86940 0.67450 9 ( 50.1) -11 ( 21.7) 26 ( 8.1) -10 ( 6.3) 29 1266.0 218.37935 0.51707 10 ( 42.9) -11 ( 34.0) 25 ( 9.5) 24 ( 4.4) 30 1386.0 107.66948 0.25493 6 ( 43.6) -10 ( 10.7) 26 ( 6.6) -24 ( 6.1) CF3CF2SCF2CF3

# INTDER ########################## 15 43 39 2 0 4200 0 0 0 1 1 1 0 0 0 0 STRE 1 2 STRE 1 3 STRE 1 4 STRE 1 5 STRE 3 13 STRE 3 14 STRE 3 15 STRE 2 6 STRE 6 7 STRE 6 8 STRE 6 9 STRE 7 10 STRE 7 11 STRE 7 12 BEND 2 1 3 BEND 2 1 4 BEND 2 1 5 BEND 3 1 4 BEND 3 1 5 BEND 4 1 5 BEND 1 3 13 BEND 1 3 14 BEND 1 3 15 BEND 13 3 14 BEND 13 3 15 BEND 14 3 15 BEND 2 6 7 BEND 2 6 8 BEND 2 6 9 BEND 7 6 8 BEND 7 6 9 BEND 8 6 9 BEND 6 7 10 BEND 6 7 11 BEND 6 7 12 BEND 10 7 11 BEND 10 7 12 BEND 11 7 12 BEND 1 2 6 TORS 14 3 1 2 TORS 3 1 2 6 TORS 1 2 6 7 TORS 2 6 7 10 1 1 1.000000000 2 2 1.000000000 3 3 1.000000000 4 4 1.000000000 5 5 1.000000000 6 6 1.000000000 7 7 1.000000000 8 8 1.000000000 9 9 1.000000000 10 10 1.000000000 11 11 1.000000000 12 12 1.000000000 13 13 1.000000000 14 14 1.000000000 15 15 1.000000000 16 -1.000000000 17 -1.000000000 15 18 -1.000000000 19 -1.000000000 20 1.000000000 16 16 1.000000000 17 -1.000000000 18 -1.000000000 16 19 1.000000000 17 17 1.000000000 18 -1.000000000 18 19 1.000000000 16 -1.000000000 19 20 1.000000000 15 -1.000000000 20 21 1.000000000 22 -1.000000000 23 -1.000000000 20 24 -1.000000000 25 -1.000000000 26 1.000000000 21 22 1.000000000 23 -1.000000000 24 -1.000000000 21 25 1.000000000 22 23 1.000000000 24 -1.000000000 23 25 1.000000000 22 -1.000000000 24 26 1.000000000 21 -1.000000000 25 27 1.000000000 28 -1.000000000 29 -1.000000000 25 30 -1.000000000 31 -1.000000000 32 1.000000000 26 28 1.000000000 29 -1.000000000 30 -1.000000000 26 31 1.000000000 27 29 1.000000000 30 -1.000000000 28 31 1.000000000 28 -1.000000000 29 32 1.000000000 27 -1.000000000 30 33 1.000000000 34 -1.000000000 35 -1.000000000 30 36 -1.000000000 37 -1.000000000 38 1.000000000 31 34 1.000000000 35 -1.000000000 36 -1.000000000 31 37 1.000000000 32 35 1.000000000 36 -1.000000000 33 37 1.000000000 34 -1.000000000 34 38 1.000000000 33 -1.000000000 35 39 1.000000000 36 40 1.000000000 37 41 1.000000000 38 42 1.000000000 39 43 1.000000000 0 -2.321209013 -0.586225127 0.5050538368 -0.205524708 -0.402882021 -2.1857742412 -4.905057813 0.610268110 -0.2167836962 -1.449283772 0.668169315 2.5605995013 -2.771778270 -3.010206887 1.2121628455 2.764221256 -1.247625443 -0.6559786926 4.452154744 1.054503006 0.0300145179 4.090805120 -2.635632961 -2.3586407055 2.426239983 -2.641927638 1.4536339221 4.911908069 2.419055245 -2.0579985288 6.655127381 0.239235530 0.9749398730 3.321223660 2.525125565 1.7454472989 -4.631204392 3.083282591 -0.6872460988 -6.536352434 0.312150607 1.6867335125 -5.834869139 -0.520491008 -2.2916480294 12.000000 31.972070 12.000000 18.998400 18.998400 12.000000 12.000000 18.998400 18.998400 18.998400 18.998400 18.998400 18.998400 18.998400 18.998400 0

1 36.6 0.03157 0.00007 37 ( 78.0) 36 ( 17.2) 2 45.7 0.05617 0.00013 38 ( 66.6) 36 ( 19.1) -37 ( 11.1) 39 ( 6.3) 3 59.8 0.03415 0.00008 39 ( 65.5) -36 ( 24.1) 35 ( 6.1) 4 76.8 0.14957 0.00035 38 ( 39.6) -36 ( 38.8) -39 ( 16.0) 37 ( 5.5) 5 117.0 0.90050 0.00211 35 ( 39.1) -15 ( 23.5) 19 ( 13.8) -39 ( 8.9) 6 153.4 0.26615 0.00062 25 ( 27.1) -29 ( 18.7) 35 ( 14.4) 15 ( 7.4) 7 177.6 2.08705 0.00488 25 ( 19.2) -35 ( 18.3) -15 ( 10.5) 19 ( 6.9) 8 218.1 2.15248 0.00504 30 ( 18.4) -28 ( 12.5) -26 ( 10.4) -32 ( 9.9) 9 228.3 1.88742 0.00442 20 ( 19.5) -16 ( 14.6) -18 ( 12.0) -17 ( 10.7) 10 283.0 0.44025 0.00103 26 ( 59.5) 1 ( 14.3) -27 ( 6.7) 31 ( 4.3) 11 297.0 1.40474 0.00329 18 ( 17.9) 21 ( 11.9) -23 ( 11.1) -16 ( 9.9) 12 306.4 2.39658 0.00561 16 ( 17.1) 21 ( 13.2) -17 ( 10.2) 27 ( 8.6) 13 336.5 0.13997 0.00033 16 ( 46.2) 9 ( 7.8) 28 ( 6.9) 25 ( 5.0) 14 362.7 0.08558 0.00020 21 ( 13.1) 15 ( 12.7) 25 ( 10.3) -2 ( 10.1) 15 368.9 0.00858 0.00002 25 ( 19.5) 31 ( 16.3) -15 ( 10.2) -21 ( 9.0) 16 424.2 2.87865 0.00673 30 ( 39.0) 28 ( 12.6) 31 ( 8.6) -1 ( 7.4) 17 440.0 4.50078 0.01053 20 ( 31.9) 18 ( 13.1) 8 ( 12.3) 17 ( 9.1) 18 454.7 7.29558 0.01707 8 ( 20.0) -21 ( 11.4) -17 ( 10.9) -20 ( 9.1) 19 494.4 4.51754 0.01057 15 ( 15.4) -1 ( 14.3) 19 ( 13.5) -27 ( 8.0) 20 547.2 2.89692 0.00678 23 ( 21.7) 33 ( 11.1) 21 ( 10.1) 22 ( 8.4) 21 555.5 2.26656 0.00530 33 ( 23.3) -23 ( 11.6) -8 ( 10.1) 31 ( 7.1) 22 592.9 1.20745 0.00282 24 ( 30.6) 22 ( 23.5) -5 ( 9.7) 7 ( 9.3) 23 596.0 1.84241 0.00431 32 ( 26.9) 34 ( 23.9) -12 ( 9.1) 14 ( 8.7) 24 630.8 17.45846 0.04084 29 ( 34.7) -34 ( 13.3) 32 ( 12.9) 10 ( 10.4) 25 658.6 10.64118 0.02489 19 ( 26.0) 22 ( 12.2) 3 ( 11.5) 4 ( 9.5) 26 754.8 45.83796 0.10723 23 ( 15.8) 7 ( 14.6) 5 ( 13.4) 1 ( 6.9) 27 756.9 15.85661 0.03709 33 ( 15.6) 12 ( 14.5) 14 ( 13.6) 34 ( 7.0) 28 975.6 427.45937 1.00000 1 ( 10.7) -8 ( 10.4) 18 ( 9.6) -6 ( 9.5) 29 998.7 56.13927 0.13133 13 ( 9.9) -8 ( 9.4) 6 ( 9.0) -28 ( 8.9) 30 1121.9 49.06315 0.11478 4 ( 28.6) -11 ( 18.4) 3 ( 10.0) -10 ( 7.3) 31 1150.6 180.82684 0.42303 10 ( 53.9) 4 ( 11.5) -29 ( 6.8) 32 1169.3 120.26507 0.28135 3 ( 50.6) -4 ( 31.0) 33 1209.3 215.43213 0.50398 11 ( 49.3) -10 ( 11.5) 3 ( 5.7) -28 ( 5.1) 34 1247.7 221.44175 0.51804 7 ( 22.7) -13 ( 21.8) 12 ( 16.9) -5 ( 16.9) 35 1251.4 245.54733 0.57443 12 ( 26.5) -7 ( 24.0) -13 ( 15.3) 5 ( 10.9) 36 1264.0 366.21462 0.85672 6 ( 38.0) -5 ( 19.9) 14 ( 10.1) 23 ( 9.3) 37 1268.3 239.80771 0.56101 14 ( 41.0) -13 ( 11.3) -12 ( 8.9) 5 ( 8.5) 38 1371.7 162.12322 0.37927 9 ( 26.3) -2 ( 19.3) -13 ( 5.2) 6 ( 4.9) 39 1387.1 56.24346 0.13158 2 ( 24.2) 9 ( 18.5) -6 ( 6.1) -11 ( 4.8)

# INTDER ########################## 7 18 15 2 0 4200 0 0 0 1 1 1 0 0 0 0 STRE 1 2 STRE 1 3 STRE 1 4 STRE 1 5 STRE 1 6 STRE 1 7 BEND 2 1 3 BEND 2 1 4 BEND 2 1 5 BEND 2 1 6 BEND 3 1 7 BEND 4 1 7 BEND 5 1 7 BEND 6 1 7 BEND 3 1 6 BEND 3 1 4 BEND 4 1 5 BEND 5 1 6 1 1 1.000000000 2 2 1.000000000 3 3 1.000000000 4 4 1.000000000 5 5 1.000000000 6 6 1.000000000 7 12 1.000000000 14 1.000000000 11 1.000000000 7 13 1.000000000 8 -1.000000000 10 -1.000000000 7 7 -1.000000000 9 -1.000000000 8 17 1.000000000 16 1.000000000 12 1.000000000 8 8 1.000000000 18 -1.000000000 15 -1.000000000 8 14 -1.000000000 10 -1.000000000 9 16 1.000000000 15 1.000000000 7 1.000000000 9 11 1.000000000 17 -1.000000000 18 -1.000000000 9 9 -1.000000000 13 -1.000000000 10 16 1.000000000 17 -1.000000000 15 -1.000000000 10 18 1.000000000 11 11 1.000000000 13 -1.000000000 7 -1.000000000 11 9 1.000000000 12 12 1.000000000 14 -1.000000000 8 -1.000000000 12 10 1.000000000 13 7 1.000000000 9 1.000000000 12 1.000000000 13 14 1.000000000 8 -1.000000000 10 -1.000000000 13 11 -1.000000000 13 -1.000000000 14 16 1.000000000 17 1.000000000 10 1.000000000 14 14 1.000000000 8 -1.000000000 12 -1.000000000 14 15 -1.000000000 18 -1.000000000 15 16 1.000000000 15 1.000000000 9 1.000000000 15 13 1.000000000 7 -1.000000000 11 -1.000000000 15 17 -1.000000000 18 -1.000000000 0 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 3.0113463927 0.0000000000 3.0113463927 0.0000000000 3.0113463927 0.0000000000 0.0000000000 0.0000000000 -3.0113463927 0.0000000000 -3.0113463927 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -3.0113463927 31.972070 18.998410 18.998400 18.998400 18.998400 18.998400 18.998410 0 VIBRATIONAL ASSIGNMENTS

1 330.2 0.00000 0.00000 13 ( 64.1) -14 ( 35.9) 2 330.2 0.00000 0.00000 15 (100.0) 3 330.2 0.00000 0.00000 14 ( 64.1) 13 ( 35.9) 4 495.6 0.00000 0.00000 11 (100.0) 5 495.6 0.00000 0.00000 10 (100.0) 6 495.6 0.00000 0.00000 12 (100.0) 7 582.7 30.69288 0.06603 8 ( 74.3) 7 ( 8.7) 3 ( 6.3) -5 ( 6.3) 8 582.7 30.69285 0.06603 7 ( 73.6) 6 ( 6.2) -1 ( 6.2) -8 ( 6.2) 9 582.7 30.69289 0.06603 9 ( 77.2) 2 ( 6.5) -4 ( 6.5) 8 ( 5.1) 10 627.6 0.00000 0.00000 1 ( 33.3) 6 ( 33.3) -5 ( 8.3) -3 ( 8.3) 11 627.6 0.00000 0.00000 2 ( 25.0) 4 ( 25.0) -5 ( 25.0) -3 ( 25.0) 12 739.1 0.00000 0.00000 5 ( 16.7) 4 ( 16.7) 2 ( 16.7) 3 ( 16.7) 13 935.3 464.81220 1.00000 6 ( 42.8) -1 ( 42.8) -7 ( 14.4) 14 935.3 464.81217 1.00000 2 ( 36.4) -4 ( 36.4) -9 ( 12.3) 3 ( 6.4) 15 935.3 464.81229 1.00000 3 ( 36.4) -5 ( 36.4) -8 ( 12.3) 4 ( 6.4)

SF5CF3

# INTDER ########################## 10 30 24 2 0 4200 0 0 0 1 1 1 0 0 0 0 STRE 1 2 STRE 1 3 STRE 1 4 STRE 1 5 STRE 1 6 STRE 1 7 STRE 7 8 STRE 7 9 STRE 7 10 BEND 2 1 3 BEND 2 1 4 BEND 2 1 5 BEND 2 1 6 BEND 3 1 7 BEND 4 1 7 BEND 5 1 7 BEND 6 1 7 BEND 3 1 6 BEND 3 1 4 BEND 4 1 5 BEND 5 1 6 BEND 1 7 8 BEND 1 7 9 BEND 1 7 10 BEND 8 7 9 BEND 8 7 10 BEND 9 7 10 TORS 9 7 1 5 TORS 8 7 1 4 TORS 10 7 1 6 1 1 1.000000000 2 2 1.000000000 3 3 1.000000000 4 4 1.000000000 5 5 1.000000000 6 6 1.000000000 7 7 1.000000000 8 8 1.000000000 9 9 1.000000000 10 15 1.000000000 17 1.000000000 14 1.000000000 10 16 1.000000000 11 -1.000000000 13 -1.000000000 10 10 -1.000000000 12 -1.000000000 11 20 1.000000000 19 1.000000000 15 1.000000000 11 11 1.000000000 21 -1.000000000 18 -1.000000000 11 17 -1.000000000 13 -1.000000000 12 19 1.000000000 18 1.000000000 10 1.000000000 12 14 1.000000000 20 -1.000000000 21 -1.000000000 12 10 -1.000000000 16 -1.000000000 13 19 1.000000000 20 -1.000000000 18 -1.000000000 13 21 1.000000000 14 14 1.000000000 16 -1.000000000 10 -1.000000000 14 12 1.000000000 15 15 1.000000000 17 -1.000000000 11 -1.000000000 15 13 1.000000000 16 10 1.000000000 12 1.000000000 15 1.000000000 16 17 1.000000000 10 -1.000000000 13 -1.000000000 16 14 -1.000000000 16 -1.000000000 17 19 1.000000000 20 1.000000000 13 1.000000000 17 17 1.000000000 11 -1.000000000 15 -1.000000000 17 18 -1.000000000 21 -1.000000000 18 19 1.000000000 18 1.000000000 12 1.000000000 18 16 1.000000000 10 -1.000000000 14 -1.000000000 18 20 -1.000000000 21 -1.000000000 19 28 1.000000000 29 1.000000000 30 1.000000000 20 22 1.000000000 23 -1.000000000 24 -1.000000000 20 25 -1.000000000 26 -1.000000000 27 1.000000000 21 23 1.000000000 24 -1.000000000 25 -1.000000000 21 26 1.000000000 22 26 1.000000000 23 -1.000000000 23 25 1.000000000 24 -1.000000000 24 27 1.000000000 22 -1.000000000 0 -1.2040842669 0.0057504362 0.0000000000 -4.2182652486 -0.1687865458 0.0000000000 -1.1211139577 -2.1334874128 2.1696170840 -1.1211139577 -2.1334874128 -2.1696170840 -1.3576660775 2.1622509321 -2.1377581936 -1.3576660775 2.1622509321 2.1377581936 2.4031645395 0.0390209519 0.0000000000 3.2148812200 -2.3389913346 0.0000000000 3.2497164289 1.2070057833 -2.0551714987 3.2497164289 1.2070057833 2.0551714987 31.972070 18.998410 18.998400 18.998400 18.998400 18.998400 12.000000 18.998400 18.998400 18.998400 0

1 8.6 0.09027 0.00025 19 ( 96.4) 2 211.2 0.76928 0.00213 18 ( 34.4) 17 ( 29.7) 24 ( 9.0) -15 ( 7.2) 3 217.3 0.76566 0.00212 18 ( 30.4) -17 ( 27.4) 21 ( 6.9) 15 ( 6.7) 4 302.2 0.41478 0.00115 21 ( 36.1) 16 ( 35.9) -18 ( 11.5) 17 ( 11.3) 5 313.1 1.10140 0.00304 6 ( 41.0) -20 ( 29.3) -22 ( 8.7) -23 ( 8.7) 6 326.6 0.83151 0.00230 20 ( 37.8) 6 ( 27.3) -24 ( 14.2) 17 ( 7.3) 7 352.3 0.15753 0.00044 16 ( 64.9) -21 ( 23.8) 8 405.5 2.04848 0.00566 15 ( 27.0) 14 ( 20.4) 12 ( 15.5) 17 ( 10.7) 9 407.2 1.84592 0.00510 15 ( 28.1) -14 ( 21.9) -12 ( 14.2) -21 ( 12.4) 10 469.8 0.01518 0.00004 13 ( 98.6) 11 536.1 12.50477 0.03456 14 ( 23.9) -11 ( 17.8) 15 ( 14.8) 20 ( 11.0) 12 537.4 12.87047 0.03557 14 ( 24.0) 11 ( 19.5) -15 ( 14.6) -12 ( 10.8) 13 572.8 1.44229 0.00399 24 ( 30.3) 11 ( 13.0) 12 ( 12.3) -23 ( 8.8) 14 575.5 0.69739 0.00193 22 ( 24.9) -23 ( 24.9) 11 ( 12.1) -12 ( 11.5) 15 589.8 55.36179 0.15302 10 ( 54.7) -1 ( 30.3) 16 609.6 0.06486 0.00018 3 ( 25.5) -2 ( 25.5) 5 ( 23.9) -4 ( 23.9) 17 662.0 6.05479 0.01674 2 ( 22.2) 3 ( 22.2) 5 ( 20.9) 4 ( 20.9) 18 750.5 110.15084 0.30445 22 ( 17.4) 23 ( 17.4) 24 ( 16.2) 1 ( 15.7) 19 870.5 345.93120 0.95613 1 ( 51.0) 10 ( 19.0) -6 ( 7.9) -7 ( 6.6) 20 889.7 361.42315 0.99895 5 ( 22.4) 4 ( 22.4) -3 ( 20.2) -2 ( 20.2) 21 889.8 361.80337 1.00000 4 ( 21.5) -5 ( 21.5) -2 ( 21.2) 3 ( 21.2) 22 1174.1 135.18933 0.37365 7 ( 19.5) -6 ( 16.4) 8 ( 16.1) 9 ( 16.1) 23 1283.2 307.21015 0.84911 7 ( 54.2) -9 ( 15.0) -8 ( 15.0) 24 ( 8.7) 24 1288.3 313.45021 0.86636 8 ( 42.3) -9 ( 42.3) 22 ( 5.9) -23 ( 5.9)

# INTDER ########################## 4 6 6 2 0 4200 0 0 0 1 1 1 0 0 0 0 STRE 1 2 STRE 1 3 STRE 1 4 BEND 2 1 3 BEND 2 1 4 BEND 3 1 4 1 1 1.000000000 2 2 1.000000000 3 3 1.000000000 4 4 1.000000000 5 5 1.000000000 6 6 1.000000000 0 0.000000000 0.000000000 0.929883136 2.348213197 0.000000000 -0.241081793 -1.174107543 -2.033611614 -0.241081793 -1.174107543 2.033611614 -0.241081793 14.003074 18.99840 18.99840 18.99840 0

1 489.5 0.65885 0.00279 5 ( 43.3) -4 ( 43.3) 3 ( 6.7) -2 ( 6.7) 2 489.5 0.65885 0.00279 6 ( 57.8) -4 ( 14.4) -5 ( 14.4) -1 ( 8.9) 3 646.1 2.37448 0.01005 6 ( 21.7) 4 ( 21.7) 5 ( 21.7) 3 ( 11.7) 4 911.1 236.17269 1.00000 2 ( 43.3) -3 ( 43.3) 5 ( 6.7) -4 ( 6.7) 5 911.1 236.17268 1.00000 1 ( 57.8) -2 ( 14.4) -3 ( 14.4) 6 ( 8.9) 6 1038.7 44.43342 0.18814 3 ( 21.7) 2 ( 21.7) 1 ( 21.7) -5 ( 11.7) CF3NF2

# INTDER ########################## 7 16 15 2 0 4200 0 0 0 1 1 1 0 0 0 0 STRE 1 2 STRE 1 3 STRE 1 4 STRE 1 5 STRE 2 6 STRE 2 7 BEND 2 1 3 BEND 2 1 4 BEND 2 1 5 BEND 3 1 4 BEND 3 1 5 BEND 4 1 5 BEND 1 2 6 BEND 1 2 7 BEND 6 2 7 TORS 5 1 2 7 1 1 1.000000000 2 2 1.000000000 3 3 1.000000000 4 4 1.000000000 5 5 1.000000000 6 6 1.000000000 7 16 1.000000000 8 7 1.000000000 8 -1.000000000 9 -1.000000000 8 10 -1.000000000 11 -1.000000000 12 1.000000000 9 8 1.000000000 9 -1.000000000 10 -1.000000000 9 11 1.000000000 10 11 1.000000000 8 -1.000000000 11 10 1.000000000 9 -1.000000000 12 12 1.000000000 7 -1.000000000 13 13 1.000000000 14 14 1.000000000 15 15 1.000000000 0 -1.118097955 -0.000060471 -0.0015004424 1.470469490 0.000171965 -1.1331099383 -1.104446574 0.002581365 2.5098679174 -2.278363255 -2.062703946 -0.8478954846 -2.280827458 2.059536765 -0.8522683105 2.632868292 -2.071041417 0.0363073054 2.632471449 2.071532746 0.0362959671 12.000000 14.003070 18.998400 18.998400 18.998400 18.998400 18.998400 0 ------VIBRATIONAL ASSIGNMENTS

1 105.7 0.00260 0.00001 7 ( 98.2) 2 244.9 2.28429 0.00662 9 ( 28.5) -14 ( 26.5) 13 ( 25.6) 11 ( 9.7) 3 275.9 1.64563 0.00477 8 ( 37.4) 14 ( 20.1) 13 ( 20.0) -12 ( 18.9) 4 375.8 0.22561 0.00065 8 ( 33.7) 15 ( 22.7) -1 ( 16.4) -13 ( 7.8) 5 429.5 0.14636 0.00042 9 ( 64.9) -13 ( 13.5) 14 ( 13.4) 6 521.3 4.50442 0.01306 15 ( 42.3) -8 ( 22.2) -12 ( 18.3) 7 574.7 4.73740 0.01374 11 ( 23.1) 10 ( 23.0) -15 ( 18.3) -1 ( 11.5) 8 600.5 4.48863 0.01302 11 ( 29.2) -10 ( 29.0) 3 ( 10.0) -4 ( 10.0) 9 721.6 25.05101 0.07264 12 ( 36.3) 14 ( 12.7) 13 ( 12.7) 4 ( 11.4) 10 861.7 7.57252 0.02196 1 ( 28.2) 2 ( 27.2) -13 ( 7.7) -14 ( 7.7) 11 966.6 98.43786 0.28544 5 ( 43.6) -6 ( 43.5) 12 1030.1 86.91901 0.25204 6 ( 32.0) 5 ( 31.9) -15 ( 10.7) -2 ( 7.0) 13 1266.7 199.66646 0.57898 1 ( 34.5) -4 ( 17.4) -3 ( 17.2) 12 ( 14.7) 14 1309.6 333.84090 0.96805 2 ( 56.7) -4 ( 9.6) 12 ( 6.4) -3 ( 6.4) 15 1311.0 344.85845 1.00000 3 ( 41.8) -4 ( 38.3) 10 ( 7.6) -11 ( 6.9)

CF3CF2NF2

# INTDER ########################## 10 26 24 2 0 4200 0 0 0 1 1 1 0 0 0 0 STRE 1 2 STRE 1 3 STRE 1 4 STRE 1 5 STRE 2 6 STRE 2 7 STRE 2 8 STRE 6 9 STRE 6 10 BEND 2 1 3 BEND 2 1 4 BEND 2 1 5 BEND 3 1 4 BEND 3 1 5 BEND 4 1 5 BEND 1 2 6 BEND 1 2 7 BEND 1 2 8 BEND 6 2 7 BEND 6 2 8 BEND 7 2 8 BEND 2 6 10 BEND 2 6 9 BEND 9 6 10 TORS 5 1 2 7 TORS 8 2 6 10 1 1 1.000000000 2 2 1.000000000 3 3 1.000000000 4 4 1.000000000 5 5 1.000000000 6 6 1.000000000 7 7 1.000000000 8 8 1.000000000 9 9 1.000000000 10 10 1.000000000 11 -1.000000000 12 -1.000000000 10 13 -1.000000000 14 -1.000000000 15 1.000000000 11 11 1.000000000 12 -1.000000000 13 -1.000000000 11 14 1.000000000 12 12 1.000000000 13 -1.000000000 13 14 1.000000000 11 -1.000000000 14 15 1.000000000 10 -1.000000000 15 16 1.000000000 17 -1.000000000 18 -1.000000000 15 19 -1.000000000 20 -1.000000000 21 1.000000000 16 17 1.000000000 18 -1.000000000 19 -1.000000000 16 20 1.000000000 17 18 1.000000000 19 -1.000000000 18 20 1.000000000 17 -1.000000000 19 21 1.000000000 16 -1.000000000 20 22 1.000000000 21 23 1.000000000 22 24 1.000000000 23 25 1.000000000 24 26 1.000000000 0 2.250763807 -0.291849281 0.1522533332 -0.422994375 0.869602767 -0.2281220521 2.519514968 -2.436546549 -1.1498623592 2.648707975 -0.745162420 2.6093601010 3.961065982 1.383009192 -0.6705333622 -2.372575544 -0.648347979 1.1347615588 -0.904094045 1.088888460 -2.7042678093 -0.472845347 3.160689547 0.8596004473 -2.492620388 -2.898098893 -0.2612848535 -4.632905145 0.566320643 0.4849717188 12.000000 12.000000 18.998400 18.998400 18.998400 14.003070 18.998400 18.998400 18.998400 18.998400 0

1 45.1 0.02202 0.00005 23 ( 77.0) 24 ( 19.5) 2 99.5 0.04241 0.00009 24 ( 76.1) -23 ( 23.4) 3 165.4 1.23928 0.00262 15 ( 43.0) -19 ( 22.4) -20 ( 9.1) 11 ( 7.7) 4 228.3 2.66792 0.00564 10 ( 25.1) 16 ( 17.7) -18 ( 15.4) -17 ( 14.2) 5 266.4 1.39747 0.00296 21 ( 44.4) -16 ( 25.9) -17 ( 7.3) -11 ( 7.3) 6 293.9 2.54321 0.00538 20 ( 30.7) -17 ( 19.9) 11 ( 15.9) 10 ( 10.2) 7 328.3 0.46879 0.00099 1 ( 26.0) 20 ( 20.2) 5 ( 11.6) -22 ( 8.4) 8 354.8 0.00232 0.00000 10 ( 18.4) -16 ( 17.5) 1 ( 15.5) -18 ( 9.8) 9 388.7 0.37659 0.00080 11 ( 36.9) -15 ( 23.3) 16 ( 10.0) 21 ( 9.1) 10 466.1 3.86598 0.00818 10 ( 25.6) -22 ( 17.1) 18 ( 11.8) -15 ( 8.8) 11 521.7 7.27624 0.01539 22 ( 21.6) -11 ( 16.0) -12 ( 13.9) -19 ( 12.0) 12 560.2 2.04570 0.00433 22 ( 30.4) 12 ( 16.1) 14 ( 13.7) 8 ( 6.0) 13 593.1 0.22548 0.00048 13 ( 34.4) -14 ( 10.7) -3 ( 9.8) 18 ( 9.3) 14 648.3 9.11164 0.01927 19 ( 24.0) 7 ( 20.2) -14 ( 14.4) 21 ( 12.1) 15 744.6 40.31428 0.08526 12 ( 16.7) -2 ( 13.5) -13 ( 11.4) -3 ( 10.6) 16 821.3 6.47500 0.01369 5 ( 21.1) 6 ( 21.1) -20 ( 13.7) -21 ( 10.1) 17 954.2 130.28549 0.27554 9 ( 67.8) -8 ( 16.6) -4 ( 4.9) 18 991.4 98.86381 0.20909 8 ( 54.0) -18 ( 12.1) -22 ( 6.6) 9 ( 5.4) 19 1114.7 109.43274 0.23144 5 ( 13.7) -4 ( 11.6) 6 ( 9.1) -9 ( 8.5) 20 1227.2 224.78766 0.47541 7 ( 25.8) -5 ( 25.2) 6 ( 9.2) -3 ( 8.5) 21 1262.8 185.84557 0.39305 4 ( 43.5) -3 ( 25.1) -12 ( 9.2) -13 ( 6.5) 22 1267.7 37.65970 0.07965 2 ( 32.7) -6 ( 13.2) -3 ( 12.6) 14 ( 9.4) 23 1278.4 472.82924 1.00000 6 ( 28.7) -7 ( 26.7) 2 ( 19.1) -3 ( 11.7) 24 1420.6 33.54432 0.07094 1 ( 42.4) -6 ( 7.8) -7 ( 6.5) -2 ( 6.2)

CF3CFCF2

# INTDER ########################## 9 22 21 2 0 4200 0 0 0 1 1 1 0 0 0 0 STRE 1 2 STRE 1 3 STRE 1 4 STRE 1 5 STRE 2 6 STRE 2 7 STRE 6 8 STRE 6 9 BEND 2 1 3 BEND 2 1 4 BEND 2 1 5 BEND 3 1 4 BEND 3 1 5 BEND 4 1 5 BEND 1 2 6 TORS 4 1 2 7 BEND 6 2 7 BEND 2 6 8 BEND 2 6 9 TORS 7 2 6 8 TORS 3 1 2 6 TORS 1 2 6 9 1 1 1.000000000 2 2 1.000000000 3 3 1.000000000 4 4 1.000000000 5 5 1.000000000 6 6 1.000000000 7 7 1.000000000 8 8 1.000000000 9 9 1.000000000 10 -1.000000000 11 -1.000000000 9 12 -1.000000000 13 -1.000000000 14 1.000000000 10 10 1.000000000 11 -1.000000000 12 -1.000000000 10 13 1.000000000 11 12 1.000000000 11 -1.000000000 12 13 1.000000000 10 -1.000000000 13 14 1.000000000 9 -1.000000000 14 15 1.000000000 15 16 1.000000000 16 17 1.000000000

VIBRATIONAL ASSIGNMENTS IR INTENSITY MODE CM-1 (KM/MOLE AND RELATIVE) DOMINANT COMPONENTS OF TED

1 47.4 0.10561 0.00031 15 ( 67.1) 20 ( 36.6) 2 134.0 0.47841 0.00140 21 ( 63.7) 19 ( 9.9) -20 ( 9.5) 15 ( 5.6) 3 141.4 1.66444 0.00488 14 ( 63.2) 17 ( 15.6) -18 ( 8.0) 4 250.7 1.32600 0.00389 19 ( 53.7) 9 ( 16.4) -15 ( 14.5) 20 ( 6.3) 5 282.0 2.83477 0.00832 16 ( 40.2) 18 ( 16.3) 10 ( 15.1) 11 ( 12.3) 6 357.5 0.57328 0.00168 10 ( 30.8) -18 ( 20.0) 9 ( 10.2) -5 ( 10.0) 7 376.7 1.48918 0.00437 1 ( 29.0) -16 ( 17.8) 18 ( 15.6) -12 ( 8.1) 8 436.3 3.09112 0.00907 9 ( 51.5) -19 ( 24.8) -10 ( 16.1) 21 ( 13.9) 9 500.1 2.64111 0.00775 17 ( 45.9) 10 ( 18.0) -11 ( 9.5) 9 ( 6.0) 10 557.8 0.56164 0.00165 21 ( 24.6) 12 ( 21.1) -19 ( 15.9) -13 ( 11.4) 11 598.3 0.46921 0.00138 11 ( 29.7) 17 ( 14.9) -14 ( 11.4) -4 ( 10.5) 12 643.5 3.07962 0.00904 20 ( 39.5) 13 ( 25.1) -15 ( 14.4) -12 ( 12.2) 13 655.7 15.37697 0.04513 18 ( 28.6) -16 ( 14.7) -7 ( 14.3) 12 ( 9.0) 14 765.4 12.55740 0.03685 2 ( 15.6) 3 ( 15.6) 4 ( 10.4) 11 ( 9.5) 15 1040.5 233.10998 0.68413 8 ( 22.8) -4 ( 14.4) 7 ( 11.8) -3 ( 9.7) 16 1191.7 336.55325 0.98771 2 ( 40.7) -3 ( 40.7) 13 ( 9.0) -12 ( 7.8) 17 1217.0 340.74171 1.00000 6 ( 22.0) 4 ( 17.7) -3 ( 17.2) -2 ( 17.2) 18 1253.4 18.63006 0.05468 4 ( 33.5) -6 ( 24.3) 7 ( 15.4) -14 ( 6.3) 19 1370.4 257.06922 0.75444 8 ( 40.6) -7 ( 35.5) -1 ( 7.1) 4 ( 6.2) 20 1432.0 236.87914 0.69519 1 ( 39.3) -6 ( 18.4) -7 ( 7.4) 16 ( 4.9) 21 1841.7 149.25141 0.43802 5 ( 70.8) -8 ( 8.1) -7 ( 6.6) -6 ( 5.4)