Accuracy

thiophenol   2091 Thiophenol

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    #  Species Formula
  2081 2,5-DihydrothiopheneC4H6S
  2082 cis DimethylthiiraneC4H8S
  2083 TetrahydrothiopheneC4H8S
  2084 trans dimethylthiiraneC4H8S
  2085 ButanethiolC4H10S
  2086 Diethyl thioetherC4H10S
  2087 MethylpropylthioetherC4H10S
  2088 (CH3CH2)2S-BH3H13BC4S
  2089 CyclopentanthiolC5H10S
  2090 ThiacyclohexaneC5H10S
  2091 Thiophenol C6H6S
  2092 CyclohexanethiolC6H12S
  2093 2,3-Dimethyl-2-butanethiolC6H14S
  2094 2-Methyl-2-pentanethiolC6H14S
  2095 Butyl ethyl sulfideC6H14S
  2096 Methyl pentyl sulfideC6H14S
  2097 Methyl phenyl sulfideC7H8S
  2098 ToluenethiolC7H8S
  2099 3(tert-Butyl)-1-propeneC7H14S
  2100 1-HeptanethiolC7H16S
  2101 Benzyl methyl sulfideC8H10S


ΔHf: 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