PM7 Accuracy

trans dimethylthiirane   2087 trans dimethylthiirane

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    #  Species Formula
  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 DimethylthiiraneC4H8S
  2086 TetrahydrothiopheneC4H8S
  2087 trans dimethylthiirane C4H8S
  2088 ButanethiolC4H10S
  2089 Diethyl thioetherC4H10S
  2090 MethylpropylthioetherC4H10S
  2091 (CH3CH2)2S-BH3H13BC4S
  2092 CyclopentanthiolC5H10S
  2093 ThiacyclohexaneC5H10S
  2094 ThiophenolC6H6S
  2095 CyclohexanethiolC6H12S
  2096 2,3-Dimethyl-2-butanethiolC6H14S
  2097 2-Methyl-2-pentanethiolC6H14S


DHf: 0.9 kcal/mol,     REF: H. Mackle, P. A. G. O'Hare, Tetrahedron, 19, 961 (1963).
  
 PM7
trans dimethylthiirane
 H=0.9 HR=MO1963
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  S     1.87477880  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.49372982  1   66.4801715  1    0.0000000  0     1     2     0
  C     1.49924320  1  118.1618091  1 -112.2427677  1     1     2     3
  C     1.49911259  1  119.6540212  1  110.3530331  1     3     1     2
  H     1.10110274  1  114.6211802  1  111.1598051  1     1     2     3
  H     1.10150190  1  117.7683980  1 -106.3002117  1     3     1     2
  H     1.09946264  1  113.3977937  1   40.1437073  1     4     1     2
  H     1.10052767  1  110.8748889  1  160.3203678  1     4     1     2
  H     1.10028895  1  111.5931683  1  -80.3660426  1     4     1     2
  H     1.09944888  1  113.4041192  1  -37.8447409  1     5     3     1
  H     1.10057197  1  110.8539052  1   82.3178803  1     5     3     1
  H     1.10032917  1  111.6054775  1 -158.3605151  1     5     3     1