PM7 Accuracy

thiacyclohexane   2093 Thiacyclohexane

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    #  Species Formula
  2083 2,3-DihydrothiopheneC4H6S
  2084 2,5-DihydrothiopheneC4H6S
  2085 cis DimethylthiiraneC4H8S
  2086 TetrahydrothiopheneC4H8S
  2087 trans dimethylthiiraneC4H8S
  2088 ButanethiolC4H10S
  2089 Diethyl thioetherC4H10S
  2090 MethylpropylthioetherC4H10S
  2091 (CH3CH2)2S-BH3H13BC4S
  2092 CyclopentanthiolC5H10S
  2093 Thiacyclohexane C5H10S
  2094 ThiophenolC6H6S
  2095 CyclohexanethiolC6H12S
  2096 2,3-Dimethyl-2-butanethiolC6H14S
  2097 2-Methyl-2-pentanethiolC6H14S
  2098 Butyl ethyl sulfideC6H14S
  2099 Methyl pentyl sulfideC6H14S
  2100 Methyl phenyl sulfideC7H8S
  2101 ToluenethiolC7H8S
  2102 3(tert-Butyl)-1-propeneC7H14S
  2103 1-HeptanethiolC7H16S


DHf: -15.1 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
Thiacyclohexane
 H=-15.12,0.18 HR=C&P1970
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52372908  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53496077  1  112.2627192  1    0.0000000  0     2     1     0
  C     1.53453186  1  112.3310058  1   64.4957801  1     3     2     1
  C     1.52312518  1  112.1425262  1  -65.0402445  1     4     3     2
  S     1.83395794  1  111.4223832  1   60.0072709  1     5     4     3
  H     1.10623026  1  111.0689041  1 -178.1743181  1     1     2     3
  H     1.10464860  1  110.9427148  1   63.2770295  1     1     2     3
  H     1.10916318  1  109.4429195  1 -121.6593884  1     2     1     3
  H     1.10950455  1  110.5538049  1  122.8776683  1     2     1     3
  H     1.10780151  1  109.2576445  1 -174.1619054  1     3     2     1
  H     1.10645056  1  109.9885533  1  -58.5839536  1     3     2     1
  H     1.10980573  1  109.3186153  1  173.5560731  1     4     3     2
  H     1.10919108  1  109.7989111  1   58.6217492  1     4     3     2
  H     1.10588061  1  111.1676582  1  178.9385060  1     5     4     3
  H     1.10439085  1  111.0257703  1  -62.2757166  1     5     4     3