Accuracy

1,3-cyclohexadiene    177 1,3-Cyclohexadiene

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    #  Species Formula
   167 NeopentaneC5H12
   168 Lithium cyclopentadienide (Geo)H5LiC5
   169 Cyclopentadienylberyllium hydrideH6BeC5
   170 C6H5 radicalC6H5
   171 BenzeneC6H6
   172 Benzene (Geo)C6H6
   173 FulveneC6H6
   174 Fulvene (Geo)C6H6
   175 (E)-1,3,5-HexatrieneC6H8
   176 (Z)-1,3,5-HexatrieneC6H8
   177 1,3-Cyclohexadiene C6H8
   178 1,4-CyclohexadieneC6H8
   179 1,2-DimethylcyclobuteneC6H10
   180 1,5-HexadieneC6H10
   181 1-Methyl cyclopenteneC6H10
   182 3-Methyl cyclopenteneC6H10
   183 4-Methyl cyclopenteneC6H10
   184 BicyclopropylC6H10
   185 Cyclohexene (Geo)C6H10
   186 CyclohexeneC6H10
   187 Cyclohexyl, cationC6H11


ΔHf: 25.4 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 SYMMETRY PM7
1,3-Cyclohexadiene
 H=25.4 HR=C&P1970
 
  C    -0.00450568 +1  -0.01087462 +1   0.01431996 +1
  C     1.45145902 +1  -0.01079957 +1   0.03584591 +1
  C     2.13367217 +1   1.13834137 +1  -0.08374079 +1
  C    -0.68707776 +1   1.13808854 +1   0.13500434 +1
  C     1.43441296 +1   2.44843862 +1  -0.26922334 +1
  C     0.01195165 +1   2.44781335 +1   0.32174357 +1
  H    -0.49817464 +1  -0.97129812 +1  -0.10304632 +1
  H     1.94506497 +1  -0.97130119 +1   0.15166695 +1
  H     3.21848409 +1   1.17689675 +1  -0.08125039 +1
  H     1.38683277 +1   2.67141279 +1  -1.35808010 +1
  H     2.02264301 +1   3.27294438 +1   0.17874059 +1
  H    -0.57659649 +1   3.27248865 +1  -0.12582905 +1
  H     0.05979482 +1   2.67048390 +1   1.41114308 +1
  H    -1.77181874 +1   1.17611828 +1   0.13387329 +1