PM7 Accuracy

1,3-cyclohexadiene    178 1,3-Cyclohexadiene

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    #  Species Formula
   168 NeopentaneC5H12
   169 Lithium cyclopentadienide (Geo)H5LiC5
   170 Cyclopentadienylberyllium hydrideH6BeC5
   171 C6H5 radicalC6H5
   172 BenzeneC6H6
   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-Cyclohexadiene C6H8
   179 1,4-CyclohexadieneC6H8
   180 1,2-DimethylcyclobuteneC6H10
   181 1,5-HexadieneC6H10
   182 1-Methyl cyclopenteneC6H10
   183 3-Methyl cyclopenteneC6H10
   184 4-Methyl cyclopenteneC6H10
   185 BicyclopropylC6H10
   186 Cyclohexene (Geo)C6H10
   187 CyclohexeneC6H10
   188 Cyclohexyl, cationC6H11


DHf: 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