PM7 Accuracy

toluenethiol   2101 Toluenethiol

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    #  Species Formula
  2091 (CH3CH2)2S-BH3H13BC4S
  2092 CyclopentanthiolC5H10S
  2093 ThiacyclohexaneC5H10S
  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 Toluenethiol C7H8S
  2102 3(tert-Butyl)-1-propeneC7H14S
  2103 1-HeptanethiolC7H16S
  2104 Benzyl methyl sulfideC8H10S
  2105 Ethyl phenyl sulfideC8H10S
  2106 Di-tert-butyl sulfideC8H18S
  2107 Diisobutyl sulfideC8H18S
  2108 Diphenyl sulfideC12H10S
  2109 Sulfur nitride (Geo)NS
  2110 Sulfur nitrideNS
  2111 Hydrogen isothiocyanateHCNS


DHf: 23.6 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
Toluenethiol
 H=23.6 HR=C&P1970
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     2.79247786  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39386403  1   59.9351916  1    0.0000000  0     1     2     0
  C     1.39385942  1   59.9383338  1 -179.9760565  1     1     2     3
  C     1.39270610  1  120.1660263  1   -0.0212752  1     3     1     2
  C     1.39275867  1  120.1556258  1   -0.0162092  1     4     1     2
  H     1.08789340  1  120.0819806  1 -179.9246989  1     1     3     2
  H     1.08845569  1  119.9670715  1  179.8625743  1     3     1     2
  H     1.08841408  1  119.9887792  1 -179.8597911  1     4     1     2
  H     1.08850713  1  119.8352569  1  179.6295331  1     5     3     1
  H     1.08849032  1  119.8165260  1 -179.6318078  1     6     4     1
  C     1.48908666  1  120.1363333  1  179.9283674  1     2     5     6
  H     1.10631619  1  112.0270323  1   30.1873668  1    12     2     5
  H     1.10630217  1  112.0178634  1  149.6966802  1    12     2     5
  S     1.84367847  1  106.0353125  1  -90.0526573  1    12     2     5
  H     1.33843315  1   99.3798764  1 -179.9785497  1    15    12     2