PM7 Accuracy

isopropanthiol   2079 Isopropanthiol

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    #  Species Formula
  2069 C2H3SC2H3S
  2070 Thioacetaldehyde (Geo)C2H4S
  2071 ThiiraneC2H4S
  2072 Thioethanol (Geo)C2H6S
  2073 Dimethyl thioetherC2H6S
  2074 Dimethyl thioether (Geo)C2H6S
  2075 ThioethanolC2H6S
  2076 (CH3)2S-BH3H9BC2S
  2077 ThietaneC3H6S
  2078 1-PropanthiolC3H8S
  2079 Isopropanthiol C3H8S
  2080 MethylethylthioetherC3H8S
  2081 ThiopheneC4H4S
  2082 Thiophene (Geo)C4H4S
  2083 2,3-DihydrothiopheneC4H6S
  2084 2,5-DihydrothiopheneC4H6S
  2085 cis DimethylthiiraneC4H8S
  2086 TetrahydrothiopheneC4H8S
  2087 trans dimethylthiiraneC4H8S
  2088 ButanethiolC4H10S
  2089 Diethyl thioetherC4H10S


DHf: -18.1 kcal/mol,     REF: M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
I.P.: 9.1 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 NOINTER NOXYZ PM7
Isopropanthiol
 H=-18.1 HR=JANAF86 I=9.14 IR=LLNBS82
  C    -0.00741106  1   0.09189770  1  -0.17742421  1
  C     1.51376315  1   0.12130134  1  -0.14024704  1
  C    -0.60090071  1   1.46437220  1   0.10889024  1
  S    -0.62609338  1  -0.44520420  1  -1.84737202  1
  H    -0.38886283  1  -0.64334320  1   0.56988089  1
  H     1.95808609  1  -0.87284269  1  -0.26803807  1
  H     1.94220401  1   0.77581903  1  -0.91190766  1
  H     1.87100307  1   0.50495740  1   0.82606836  1
  H    -1.69915808  1   1.46284459  1   0.07311971  1
  H    -0.25037274  1   2.22876911  1  -0.59799264  1
  H    -0.32139111  1   1.80690409  1   1.11478901  1
  H     0.06423879  1  -1.58376509  1  -1.98058161  1