PM7 Accuracy

thiophenol   2094 Thiophenol

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    #  Species Formula
  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 ThiacyclohexaneC5H10S
  2094 Thiophenol C6H6S
  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
  2104 Benzyl methyl sulfideC8H10S


DHf: 26.9 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 8.5 eV,     REF: G. Gleiter, J. Spanget-Larsen, "Topics in Current Chemistry," 86, 139 (1979).
  
 PM7
Thiophenol
 H=26.9 HR=C&P1970 I=8.47 IR=GSL1979
  S     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.77074632  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39374115  1  122.1029199  1    0.0000000  0     2     1     0
  C     1.39558972  1  120.6155161  1 -179.9935502  1     2     3     1
  C     1.39431409  1  119.4830449  1  179.9764793  1     3     2     1
  C     1.39306848  1  119.4675555  1 -179.9888192  1     4     2     1
  C     1.39319193  1  120.2766420  1   -0.0074725  1     5     3     2
  H     1.33981265  1  100.5824691  1    0.0593307  1     1     2     3
  H     1.08823138  1  121.5658683  1   -0.0137065  1     3     2     1
  H     1.09071817  1  121.2439244  1    0.0143991  1     4     2     1
  H     1.08925120  1  119.7394214  1 -179.9995795  1     5     3     2
  H     1.08937449  1  119.7539503  1 -179.9999470  1     6     4     2
  H     1.08832172  1  120.0467528  1  179.9992028  1     7     5     3