MULTIWELL THERMODYNAMICS DATABASE J. R. Barker, T. L. Nguyen, J. F. Stanton, C. Aieta, M. Ceotto, F. Gabas, T. J. D. Kumar, C. G. L. Li, L. L. Lohr, A. Maranzana, N. F. Ortiz, J. M. Preses, J. M. Simmie, J. A. Sonk, and P. J. Stimac MultiWell-2017 Software Suite University of Michigan, Ann Arbor Michigan, 48109-2143, USA http://clasp-research.engin.umich.edu/multiwell/ Last revised: 3 May 2017 A database of species properties such as zero-point corrected electronic energies, vibrational frequencies, rotational constants, etc which are necessary in the calculation of the thermochemistry and the kinetics of chemical reactions. Although the input datafiles listed below are formatted specifically towards the Multiwell suite of applications this data is just as useful for other purposes. Units and Standard State Units ∆ H ∆ H The enthalpy of formation at 0 K, f (0) or dHf(0), and at 298.15 K, f (298), are in kJ/mol. The units of molecular properties are various but are specified in each datafile. Standard state 1 bar = 100,000 Pa or 100 kPa ideal gas. Page 1 of 64 Contents Units and Standard State.............................................................. 1 Datafile structure.................................................................... 5 Examples.............................................................................. 5 Thermochemistry of buta-1,3-diene ................................................... 5 Reaction of γ-valerolactone ......................................................... 7 Frequent Data References.............................................................. 9 THERMO.DAT input files............................................................... 10 Acetone oxide, propanone oxide, Criegee intermediate (CH3)2C=O-O .................. 10 Acetylene/ethyne HCCH ............................................................ 11 • Amidogen NH2 ..................................................................... 11 Ammonia NH3....................................................................... 11 Argon ............................................................................ 12 Benzene C6H6 ...................................................................... 12 Bromine atom (2P)................................................................. 12 Buta-1,3-diene trans conformer ................................................... 12 Butane, CH3CH2CH2CH3 ............................................................... 13 But-2-enes, CH3CH=CHCH3 ........................................................... 14 t-Butyl radical (CH3)3C• .......................................................... 15 Carbon disulfide CS2.............................................................. 16 Carbon monoxide 12C16O ............................................................. 16 Carbon monoxide 12C17O ............................................................. 16 Carbon monoxide 12C18O ............................................................. 16 Carbon monoxide 13C16O ............................................................. 16 Carbon dioxide ................................................................... 17 2 Chlorine atom ( P3/2) .............................................................. 17 Chloroxyl radical, chlorine oxide (ClO)●.......................................... 17 Chlorine dioxide, or chloryl radical (O—Cl—O)●.................................... 17 35 37 35 37 Chlorine Cl2, Cl2, Cl Cl ...................................................... 18 Chlorosyl chloride Cl-Cl=O ....................................................... 18 Chlorine peroxide Cl-O-O-Cl ...................................................... 19 Chlorine chlorite Cl-O-Cl-O ...................................................... 20 Chloryl chloride Cl-Cl(O)2........................................................ 20 Chlorine chlorate Cl-O-ClO2 or Cl2O3 .............................................. 21 Cyclopenta-1,3-diene CH2<(CH=CH)2 ................................................. 22 Cyclopentane, C5H10 ............................................................... 23 Cyclopropane (CH2)3 ............................................................... 23 2 Deuterium atom ( S1/2) ............................................................. 24 Deuteroxyl radical OD ............................................................ 24 Diacetylene or 1,3-butadiyne HCCCCH .............................................. 24 Dideuterium D2.................................................................... 25 Ditritium T2...................................................................... 25 Dinitrogen N2..................................................................... 25 14 Dinitrogen N2 ................................................................... 26 15 Dinitrogen N2 ................................................................... 26 Page 2 of 64 Dinitrogen pentoxide O2N-O-NO2 or N2O5 ............................................. 26 Dinitrogen tetraoxide, O2NNO2 ..................................................... 27 Dihydrogen H2..................................................................... 28 Deuterium hydride HD ............................................................. 28 Dioxygen O2....................................................................... 29 1∆ Dioxygen O2 ( g) ................................................................. 29 δ+ δ– Dioxymethyl or methanal oxide CH2=O -O ‘Crigee intermediate’ .................... 29 Disulfur, diatomic sulfur S=S .................................................... 30 Ethylene/ethene CH2=CH2 .......................................................... 30 δ+ δ– anti Ethanal oxide CH3CH=O -O conformer ‘C2 Crigee intermediate’ ............... 31 δ+ δ– cis Ethanal oxide CH3CH=O -O conformer ‘C2 Crigee intermediate’ ................ 32 Ethyl radical C2H5 ................................................................ 33 Ethane C2H6 ....................................................................... 34 Ethoxy ethene CH2=CH-O-CH2CH3 C=COC cis, COCC trans ............................... 34 Formaldehyde, methanal HCHO ...................................................... 36 19 2 Fluorine atom F ( P3/2) .......................................................... 37 2 Hydrogen atom H ( S1/2) ........................................................... 37 Hydroperoxy·water radical complex HO2··H2O ........................................ 37 Hydroxyl radical OH .............................................................. 38 Hydroperoxyl radical, hydroperoxo HO2............................................. 38 Hydrogen bromide, HBr ............................................................ 39 Hydrogen chloride, HCl ........................................................... 39 Hydrogen sulfide, H2S............................................................. 39 Hydroxyformyl radical HOC•=O cis.................................................. 39 Hydroxyformyl radical HOC•=O trans................................................ 40 Hydroxysulfonyl or “sulfo” H-O-S(O)2 ............................................. 41 Hydrogen peroxide, HOOH .......................................................... 41 Hydrogen trioxide, HOOOH trans ................................................... 42 Helium, He ....................................................................... 42 Iodine atom I (2P)................................................................ 43 Krypton, Kr ...................................................................... 43 Hydrogen iodide, HI .............................................................. 43 Mercapto radical, HS ............................................................. 43 • Methyl radical, C H3 .............................................................. 43 Methane .......................................................................... 44 Methanol CH3OH.................................................................... 44 Methoxy ethene, methyl vinyl ether CH2=CHOCH3 .................................... 45 Methylene, CH2.................................................................... 46 Methylhydrotrioxide, CH3OOOH...................................................... 46 Methylthio CH3S................................................................... 47 Methylsulfinyl radical CH3-S=O.................................................... 47 syn Methylsulfonyl radical CH3-S-O-O OOSCH coplanar.............................. 48 Neopentane (CH3)4C ................................................................ 48 Nitric acid HONO2................................................................. 48 Nitric oxide NO .................................................................. 49 Nitrogen dioxide O-N-O or NO2..................................................... 49 Page 3 of 64 Nitromethane CH3NO2 ............................................................... 50 Nitroxyl radical NO3.............................................................. 50 Oxygen atom O .................................................................... 51 Ozone O3.......................................................................... 51 Phosphine PH3..................................................................... 51 Peroxynitrous acid HOONO cis/cis ................................................ 52 Peroxynitrous acid HOONO trans/perp .............................................. 52 Propene CH3CH=CH2 ................................................................