Accuracy

trans dimethylthiirane   2084 trans dimethylthiirane

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    #  Species Formula
  2074 ThietaneC3H6S
  2075 1-PropanthiolC3H8S
  2076 IsopropanthiolC3H8S
  2077 MethylethylthioetherC3H8S
  2078 ThiopheneC4H4S
  2079 Thiophene (Geo)C4H4S
  2080 2,3-DihydrothiopheneC4H6S
  2081 2,5-DihydrothiopheneC4H6S
  2082 cis DimethylthiiraneC4H8S
  2083 TetrahydrothiopheneC4H8S
  2084 trans dimethylthiirane C4H8S
  2085 ButanethiolC4H10S
  2086 Diethyl thioetherC4H10S
  2087 MethylpropylthioetherC4H10S
  2088 (CH3CH2)2S-BH3H13BC4S
  2089 CyclopentanthiolC5H10S
  2090 ThiacyclohexaneC5H10S
  2091 ThiophenolC6H6S
  2092 CyclohexanethiolC6H12S
  2093 2,3-Dimethyl-2-butanethiolC6H14S
  2094 2-Methyl-2-pentanethiolC6H14S


ΔHf: 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