PM7 Accuracy

benzene    172 Benzene

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    #  Species Formula
   162 CyclopentaneC5H10
   163 trans-2-PenteneC5H10
   164 Neopentyl, anionC5H11
   165 IsopentaneC5H12
   166 n-PentaneC5H12
   167 Neopentane (Geo)C5H12
   168 NeopentaneC5H12
   169 Lithium cyclopentadienide (Geo)H5LiC5
   170 Cyclopentadienylberyllium hydrideH6BeC5
   171 C6H5 radicalC6H5
   172 Benzene C6H6
   173 Benzene (Geo)C6H6
   174 FulveneC6H6
   175 Fulvene (Geo)C6H6
   176 (E)-1,3,5-HexatrieneC6H8
   177 (Z)-1,3,5-HexatrieneC6H8
   178 1,3-CyclohexadieneC6H8
   179 1,4-CyclohexadieneC6H8
   180 1,2-DimethylcyclobuteneC6H10
   181 1,5-HexadieneC6H10
   182 1-Methyl cyclopenteneC6H10


DHf: 19.8 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.2 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 SYMMETRY PM7
Benzene
 HR=C&P1970 I=9.25 IR=LLNBS82 H=19.81 S=64.34 CP=19.69
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39393438  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39393438  0  120.0000000  0    0.0000000  0     2     1     0
  C     1.39393438  0  120.0000000  0    0.0000000  0     3     2     1
  C     1.39393438  0  120.0000000  0    0.0000000  0     4     3     2
  C     1.39393438  0  120.0000000  0    0.0000000  0     5     4     3
  H     1.08781993  1  120.0000000  0  180.0000000  0     1     6     5
  H     1.08781993  0  120.0000000  0  180.0000000  0     5     6     1
  H     1.08781993  0  120.0000000  0  180.0000000  0     2     1     6
  H     1.08781993  0  120.0000000  0  180.0000000  0     6     1     2
  H     1.08781993  0  120.0000000  0  180.0000000  0     3     2     1
  H     1.08781993  0  120.0000000  0  180.0000000  0     4     3     2
 
   2  1    3    4    5    6
   7  1    8    9   10   11   12