PM7 Accuracy

cis dimethylthiirane   2085 cis Dimethylthiirane

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    #  Species Formula
  2075 ThioethanolC2H6S
  2076 (CH3)2S-BH3H9BC2S
  2077 ThietaneC3H6S
  2078 1-PropanthiolC3H8S
  2079 IsopropanthiolC3H8S
  2080 MethylethylthioetherC3H8S
  2081 ThiopheneC4H4S
  2082 Thiophene (Geo)C4H4S
  2083 2,3-DihydrothiopheneC4H6S
  2084 2,5-DihydrothiopheneC4H6S
  2085 cis Dimethylthiirane C4H8S
  2086 TetrahydrothiopheneC4H8S
  2087 trans dimethylthiiraneC4H8S
  2088 ButanethiolC4H10S
  2089 Diethyl thioetherC4H10S
  2090 MethylpropylthioetherC4H10S
  2091 (CH3CH2)2S-BH3H13BC4S
  2092 CyclopentanthiolC5H10S
  2093 ThiacyclohexaneC5H10S
  2094 ThiophenolC6H6S
  2095 CyclohexanethiolC6H12S


DHf: 2.7 kcal/mol,     REF: H. Mackle, P. A. G. O'Hare, Tetrahedron, 19, 961 (1963).
  
 PM7
cis Dimethylthiirane
 H=2.7 HR=MO1963
  C    -0.02804318  1   0.00637785  1   0.01259268  1
  S     1.84284949  1   0.00255904  1  -0.10883641  1
  C     0.57203228  1   1.37642406  1   0.00156106  1
  C    -0.66769331  1  -0.57323827  1   1.23714024  1
  C     0.57600069  1   2.25575721  1   1.21525142  1
  H    -0.53748182  1  -0.31668800  1  -0.91143892  1
  H     0.45616306  1   1.95779456  1  -0.92871731  1
  H    -0.19079011  1  -0.25559589  1   2.17478217  1
  H    -1.72637621  1  -0.27972383  1   1.30272464  1
  H    -0.63631854  1  -1.67377307  1   1.22479419  1
  H     0.66793001  1   1.70133544  1   2.15997746  1
  H     1.40986463  1   2.97424278  1   1.18908868  1
  H    -0.35407538  1   2.84103946  1   1.27905681  1