Contents 11/29 Molecular Constants

Home , Chlorine fluoride, Dinitrogen dioxide, Disulfur monoxide

Subvolume D3

1 General Introduction 1 1.1 General remarks 1 1.2 Review articles and tables 1 1.3 Arrangement of tables, substances and parameters 1 1.4 Error notation 2 1.5 Selection of data 3 1.6 Abbreviations used for experimental methods 3 1.7 Selected fundamental constants and conversion factors 3 1.8 References for 1 5

2 Asymmetric Top Molecules: Introduction 6 2.1 Rotational parameters 6 2.1.1 Defining equations 6 2.1.2 List of tabulated rotational parameters 10 2.1.3 References for 2.1 12 2.2. Hyperfine coupling constants 13 2.2.1 Quadrupole coupling constants, defining equations 13 2.2.2 Magnetic-interaction constants, defining equations 15 2.2.3 List of tabulated asymmetric-top hfs parameters 20 2.2.4 References for 2.2 21 2.3 Internal rotation 23 2.3.1 Defining equations 23 2.3.2 List of tabulated internal-rotation parameters 26 2.3.3 Conversion factors 28 2.3.4 References for 2.3 28 2.4 Symmetric top electric dipole moments 29 2.4.1 References for 2.4 29 2.5 External field magnetic interaction parameters 30 2.5.1 Defining equations 30 2.5.2 List of tabulated asymmetric-top external-magnetic-field parameters 30 2.5.3 References for 2.5 30

3 Data (J. DEMAISON, J. VOGT) 31

581 C6HN 2-(Cyanoethynyl)-2-cyclopropen-l-ylidene 31 582 C6H2 l,2,3-Hexatrien-5-yn-l-ylidene 32 583 C6H2 1,2,3,4,5-Hexapentaenylidene 33 584 C6H2S 1,2,3,4,5-Hexapentaene-l-thione 34 585 C6H3ArF3 1,2,3-Trifluorobenzene-argon (1/1) 35 586 C6H4 (3Z)-3-Hexene-l,5-diyne 36 587 C6H4 l-Hexene-3,5-diyne 38 588 C6H4 l,3-Cydohexadien-5-yne 39 589 C6H4C1F l-Chloro-4-fluorobenzene 41 590 C6H4F2O 2,4-Difluorophenol 42 2 591 C6H4FeO4 Tetracarbonyl(^ -ethene)iron 43

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592 C6H4N2 l-Cyclobutene-l,2-dicarbonitrile 45 593 C6H5ArCl Chlorobenzene - argon (1/1) 48 594 C6H5ArF Fluorobenzene - argon (1/1) 49 595 C6H5Br Bromobenzene 50 3 596 C6H5BrFe03 Bromotricarbonyl(// -2-propenyl)iron 53 597 C6H5ClNe Chlorobenzene-neon (1/1) 56 598 C6H5C1O Chlorophenol 57 599 C6H5F Fluorobenzene 58 600 C6H5FNe Fluorobenzene-neon (1/1) 60 601 C6H6BC1 l-Chloro-l//-borepin 61 602 C6H6C1F Fluorobenzene-hydrogen chloride (1/1) 62 603 C6H6FN 4-Fluorobenzenamine 64 604 C6H6O2 1,3-Benzenediol 66 605 C6H7ArN 2-Methylpyridine - argon (1/1) 67 606 C6H7ArN Benzeneamine - argon (1/1) 68 607 C6H7F3O4 Cyclopropylcarboxylic acid - 2,2,2-trifluoroacetic acid (1/1) 69 608 C6H7N 5-Hexynenitrile 70 609 C6H7N Benzenamine 71 610 C6H7N 2-Methylpyridine 72 611 C6H7NNe Benzeneamine-neon (1/1) 75 612 C6H8O 2,5-Dihydrofuran-ethyne(l/l) 77 613 C6H8O Benzene-water (1/1) 79 614 C6H9NO (l£)-2-Cyclohexen-l-oneoxime 81 615 C6H9NO Benzenamine-water (1/1) 82 616 C6H10 1-Hexyne 83 617 C6H,0 3-Hexyne 86 618 C6H10 4-Methyl-l-pentyne 87 619 C6H10F2 frans-1,2-Difluorocyclohexane 88 620 C6H10O 7-Oxabicyclo[4.1.0]heptane 89 621 C6HnClO 7-Oxabicyclo[4.1.0]heptane- hydrogen chloride (1/1) 91 622 C6HUC1O 7-Oxabicyclo[2.2.1]heptane-hydrogen chloride (1/1) 92 623 C6H„FO 7-Oxabicyclo[2.2.1]heptane-hydrogen fluoride (1/1) 94 624 C6HnNO 1-Piperidinecarboxaldehyde 96 625 C6H,,NO Cyclohexanone oxime 97 626 C6HHNO3 N-Acetylalanine methyl ester 99 627 C6HnNO3 N-Acetylglycine ethyl ester 101 628 C6H12 1-Hexene 103 L 629 C6H]2N2O2 2-(Acetylamino)-A methylpropanamide 105 630 C6H12O2 2-Methyloxirane dimer 107 631 C6H12S3 1,4,7-Trithionane 109 632 C6H13NO2 I-Isoleucine 110 633 C6H,4Si 1-Methylsilacyclohexane 111 634 C6H)5O3P Ethylphosphonic acid diethyl ester 113 635 C7F5N 2,3,4,5,6-Pentafluorobenzonitrile 114 636 C7H2 1,2,3,4,5,6-Heptahexaenylidene 115 637 C7H2 2-(l,3-Butadiynyl)-2-cyclopropen-l-ylidene 116 638 C7H2S 1,2,3,4,5,6-Heptahexaene-l-thione 117 639 C7H3F2N 2,3-Difluorobenzonitrile 118 640 C7H3N 6-Heptene-2,4-diynenitrile 119 641 C7H4C1N 3-Chlorobenzonitrile 120 642 C7H4FN 2-Fluorobenzonitrile 122 643 C7H4FNS l-Fluoro-2-isothiocyanatobenzene 123 644 C7H5FO Fluorobenzene-carbon monoxide (1/1) 124 Contents IX

645 C7H5F3O (Trifluoromethoxy)benzene 127 5 646 C7H5O2Rh Dicarbonyl(v -2,4-cyclopentadien-l-yl)rhodium 128 647 C7H6Ar02 2-Hydroxy-2,4,6-cycloheptatrien-l-one-argon (1/1) 129 648 C7H6O Benzaldehyde 130 649 C7H6O2 Benzoic acid 133 650 C7H6O2 2-Hydroxy-2,4,6-cycloheptatrien-l-one 134 651 C7H6O2 1,3-Benzodioxole 138 652 C7H7ArF l-Fluoro-4-methylbenzene - argon (1/1) 139 653 C7H7C1 l-Chloro-2-methylbenzene 140 654 C7H7F l-Fluoro-2-methylbenzene 142 655 C7H7F l-Fluoro-4-methylbenzene 144 656 C7H7F (Fluoromethyl)benzene 146 657 C7H7NO JV-Phenylformamide 147 658 C7H7NO Benzonitrile - water (1/1) 149 659 C7H7NO (£)-Benzaldehyde oxime 152 660 C7H8 Methylbenzene 153 661 C7H8 Bicyclo[2.2.1]hepta-2,5-diene 154 662 C7H8 1,6-Heptadiyne 155 663 C7H8O 2-Methylphenol 156 664 C7H8O 3-Methylphenol 158 665 C7H8O 4-Methylphenol 160 666 C7H8O Benzenemethanol 161 667 C7H8O Methoxybenzene 162 668 C7H9N JV-Methylbenzenamine 165 669 C7H9N Benzenemethanamine 166 670 C7HioO 2-Cyclopropylidenecyclopropanemethanol 168 671 C7H10O2 Methoxybenzene-water (1/1) 169 672 C7H(iN a-Cyclopropylcyclopropanemethanimine 172 673 C7HUNO Benzenamine -methanol (1/1) 173 674 C7H,2 3-Heptyne 174 675 C7Hi2O a-Cyclopropylcyclopropanemethanol 175 676 C7Hi2O 2-Methylcyclohexanone 176 677 C7Hi2O 4-Methylcyclohexanone 177 678 C7H14FO2P Methylphosphonofluoridic acid cyclohexyl ester 178 679 C7HI4O Heptanal 180 680 C7H16FO2P Methylphosphonofluoridic acid 1,2,2-trimethylpropyl ester 183 681 C7H16O2 Heptanal-water(1/1) 184 682 C7H17O3P Methylphosphonic acid bis(l-methylethyl) ester 185 683 CgH2 1,2,3,4,5,6,7-Octaheptaenylidene 186 684 C8H4 l-Octene-3,5,7-triyne 187 685 C8H6 Ethynylbenzene 188 686 C8H6Ar Ethynylbenzene-argon (1/1) 195 5 687 C8H6MoO3 Tricarbonyl(// -2,4-cyclopentadien-l-yl) hydromolybdenum 199 688 C8H6O Benzofuran 201 689 C8H6O2 1,2-Benzenedicarboxaldehyde 204 5 690 C8H6O3W Tricarbonyl(^ -2,4-cyclopentadien-l-yl)hydrotungsten 205 691 C8H6S Benzo[6]thiophene 207 692 C8H7N 2-Methylbenzonitrile 209 693 C8H7N 3-Methylbenzonitrile 210 694 CgH8Fe03 Tricarbonyl[(l,2,3,4->7)-(3£)-l,3-pentadiene]iron 211 695 CgH8Fe03 Tricarbonyl[(l,2,3,4-^)-2-methyl-l,3-butadiene]iron 212 696 C8H8O 1-Phenylethanone 213 697 C8H8O 2,3-Dihydrobenzofiiran 214 X Contents

698 C8H8O2 4-Methoxybenzaldehyde 215 699 CgH8O3 2-Hydroxybenzoic acid methyl ester 217 700 C8H9N 6,7-Dihydro-5#-cyclopenta[Z>]pyridine 218 701 C8H9NO JV-Phenylacetamide 219 702 C8H9NO 1/f-Indole-water (1/1) 220 703 C8H9NO2 a-Aminobenzeneacetic acid 221 704 C8H,0 1,3-Dimethylbenzene 222 705 C8H10 Ethylbenzene 223 706 C8H10O Benzeneethanol 225 707 C8H,,N Benzeneethanamine 227 708 C8H„NO 4-(2-Aminoethyl)phenol 229 709 C8H16 1-Octene 231 710 C8H20O2 2-Butanol dimer 234 711 C9H2 1,2,3,4,5,6,7,8-Nonaoctaenylidene 235 712 C9H2 2-(l,3,5-Hexatriynyl)-2-cyclopropen-l-ylidene 236 713 C9H7Mn03 Tricarbonyl[(l,2,3,4,5-//)-l-methyl-2,4-cyclopentadien-l-yl]manganese . . 237 714 C9H7N Quinoline 238 715 C9H7N Isoquinoline 239 716 C9H8 2-Propyn-l-yl-benzene 240 717 C9H8O l,3-Dihydro-27/-inden-2-one 242 718 C9H10 Cyclopropylbenzene 243 719 C9H10FeO3 Tricarbonyl[(2,3,4,5-v)-(2£',4£)-2,4-hexadiene]iron 245 720 C9H,0O a-Methylbenzeneacetaldehyde 246 721 C9HI0O l-Phenyl-2-propanone 247 722 C9H10O 2,3-Dihydro-m-inden-l-ol 248 723 C9H10O 2,3-Dihydro-l#-inden-2-ol 249 724 C9H12 Propylbenzene 250 725 C9H12O a-Methylbenzeneethanol 251 726 C9H12O a-Ethylbenzenemethanol 252 727 C9H,3N (aS)-a-Methylbenzeneethanamine 254 728 C!0H2 1,2,3,4,5,6,7,8,9-Decanonaenylidene 256 729 CioHg Azulene 257 730 C10H8N2 2,4'-Bipyridine 260 731 CioHgO 1-Naphthalenol 261 732 Ci0H9BrFe Bromoferrocene 262 733 Ci0H9ClFe Chloroferrocene 263 734 C10HnNO l//-Indole-3-ethanol 266 735 CioH12N2 l//-Indole-3-ethanamine 267 736 C,oH120 4-Propylbenzaldehyde 268 737 Ci0H,4 Butylbenzene 269 738 CioH15N JV,a-Dimethylbenzeneethanamine 271 739 Ci0H16O l,7,7-Trimethylbicyclo[2.2.1]heptan-2-one 272 740 CnH8Fe03 Tricarbonyl[(l,2,3,4-?/)-l,3,5,7-cyclooctatetraene]iron 275 741 C,iH,0FeO Formylferrocene . 276 742 CMH12Fe Methylferrocene 278 743 Ci2H8 Acenaphthylen 280 744 Ci2H8F4 1,2-Difluorobenzene dimer 281 745 C,2H10 1,2-Dihydroacenaphthylene 282 746 C,2Hi0Fe Ethynylferrocene 283 747 C,2H,0N2 (£)-2-[2-(4-Pyridinyl)ethenyl]pyridine 285 748 Ci2H10O2 [l,l'-Biphenyl]-2,2'-diol 286 749 Ci2H!3N a-Methyl-1-naphthalenemethanamine 287 750 C]2Hl4Fe l,l'-Dimethylferrocene 289 Contents XI

751 C13H9N Phenanthridine 291 752 C13Hl0 9//-Fluorene 292 753 Ci5H9N 9-Anthracenecarbonitrile 293 754 C1FH2O Chlorine fluoride-water (1/1) 294 755 C1FO Chlorosyl fluoride 296 756 C1FO2 Chloryl fluoride 299 757 C1FS Sulfur chloride fluoride 303 758 ClFSi Chlorofluorosilylene 305 759 C1F3 Chlorine trifluoride 306 760 ClGeH Chlorogermylene 308 761 C1HN2O Dinitrogen monoxide -hydrogenchloride (1/1) 310 762 C1HO Hypochlorous acid 314 763 C1HO4 Perchloric acid 318 764 CIHSi Chlorosilylene 319 + 765 C1H2 Chloronium 320 766 C1H2IO Iodine Chloride-water (1/1) 322 767 C1H2IS Iodine chloride-hydrogen sulfide (1/1) 324 768 ClH2NaO Sodium chloride-water (1/1) 326 769 C1H3O Hydrogen chloride-water (1/1) 328 770 ClH4NaO2 Sodium chloride-water (1/2) 331 771 C1H5O2 Hydrogen chloride-water (1/2) 333 772 C1NO3 Chlorine nitrate 337 773 C1OP Phosphenous Chloride 341 774 C1O2P Phosphenic chloride 343 775 C12H2O Dichlorine-water (1/1) 345 776 C12O2 Chloryl chloride 348 777 C12S Sulfur dichloride 352 778 CuHS Copper hydrogen sulfide 355 779 FHN2O Dinitrogen monoxide-hydrogen fluoride (1/1) 356 780 FH3O Hydrogen fluoride-water (1/1) 358 781 FOP Phosphenous fluoride 359 782 FPS Phosphenothious fluoride 362 783 F2H2O Difluorine-water (1/1) 364 784 F2H2S Difluorine-hydrogensulfide(1/1) 365 785 F2H2Si Difluorosilane 366 786 F2O2S Sulfuryl fluoride 368 787 F2S Sulfur difluoride 372 788 F2Si Difluorosilylene 373 789 HIO Hypoiodous acid 376 790 HInO Indium monohydroxide 377 791 HLiS Lithium hydrogen sulfide 379 792 HNO2 Nitrous acid 381 793 HNO3 Nitric acid 383 794 HNO3 Peroxynitrous acid 390 795 HNaS Sodium hydrogen sulfide 392 796 HOP Oxophosphine 393 797 H2KrO Water-krypton (1/1) 394 798 H2LiN Lithium amide 399 799 H2NNa Sodium amide 400 800 H2NeS Hydrogen sulfide-neon (1/1) 401 801 H2O Water 405 802 H2OS Hydrogen thioperoxide 409 803 H2OXe Water-xenon (1/1) 411 XII Contents

804 H2O2 Hydrogen peroxide 415 805 H2O3 Hydrogen trioxide 423 806 H2S2 Disulfane 424 807 H2S3 Trisulfane 425 808 H2Si2 //-Hydrohydrodisilicon 427 809 H3IO Hydrogen iodide-water (1/1) 429 810 H3NNe2 Ammonia-neon (1/2) 430 811 H3NO Hydroxylamine 433 812 H3NO4 Nitric acid-water (1/1) 436 813 H4N2 Hydrazine 439 814 H4N2O3 Nitric acid-ammonia (1/1) 441 815 H4O2 Waterdimer 443 816 H4O5S Sulfuric acid-water (1/1) 450 817 H4Si2 ^-Hydrotrihydrodisilicon 453 818 H6N2 Ammonia dimer 454 819 H,2O6 Water hexamer 457 820 HeN2O Dinitrogen monoxide-helium (1/1) 458 821 Hfö2 Hafnium dioxide 460 822 IN3 Iodine azide 462 823 N2Ne Dinitrogen-neon (1/1) . 463 824 N2NeO Dinitrogen monoxide-neon (1/1) 465 825 N2Ne2O Dinitrogen monoxide-neon (1/2) 468 826 N2O2 Dinitrogen dioxide 472 827 N2O2S Sulfur dioxide-dinitrogen (1/1) 473 828 N2O3 Ozone-dinitrogen (1/1) 475 829 N2O3S Sulfur dioxide-dinitrogen monoxide (1/1) 476 830 N2O5 Dinitrogen pentoxide 478 831 N2Xe Dinitrogen-xenon (1/1) 479 832 N4O Dinitrogen monoxide-dinitrogen (1/1) 481 833 N4O4S Dinitrogen monoxide-sulfur dioxide (2/1) 482 834 OS2 Disulfur monoxide 484 835 O2S Sulfurdioxide 487 836 O2S2 Disulfur dioxide 492 837 O2Zr Zirconium dioxide 493 838 O3 Ozone 494 839 S3 Trisulfur 496 840 S4 Tetrasulfur 497 841 Si3 l,2-Trisiladiene-l,3-diylidene 498