Accuracy

benzene    101 Benzene

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    #  Species Formula
    91 Cyclopentyl, cationC5H9
    92 2-Methyl-2-buteneC5H10
    93 cis-2-PenteneC5H10
    94 cis-DimethylcyclopropaneC5H10
    95 CyclopentaneC5H10
    96 trans-2-PenteneC5H10
    97 IsopentaneC5H12
    98 n-PentaneC5H12
    99 Neopentane (Geo)C5H12
   100 NeopentaneC5H12
   101 Benzene C6H6
   102 Benzene (Geo)C6H6
   103 FulveneC6H6
   104 Fulvene (Geo)C6H6
   105 (E)-1,3,5-HexatrieneC6H8
   106 (Z)-1,3,5-HexatrieneC6H8
   107 1,3-CyclohexadieneC6H8
   108 1,4-CyclohexadieneC6H8
   109 1-Methyl cyclopenteneC6H10
   110 1,2-DimethylcyclobuteneC6H10
   111 3-Methyl cyclopenteneC6H10


ΔHf: 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
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