PM7 Accuracy

1,5-hexadiene    181 1,5-Hexadiene

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    #  Species Formula
   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-CyclohexadieneC6H8
   179 1,4-CyclohexadieneC6H8
   180 1,2-DimethylcyclobuteneC6H10
   181 1,5-Hexadiene C6H10
   182 1-Methyl cyclopenteneC6H10
   183 3-Methyl cyclopenteneC6H10
   184 4-Methyl cyclopenteneC6H10
   185 BicyclopropylC6H10
   186 Cyclohexene (Geo)C6H10
   187 CyclohexeneC6H10
   188 Cyclohexyl, cationC6H11
   189 1-HexeneC6H12
   190 2,3-Dimethyl-1-buteneC6H12
   191 2,3-Dimethyl-2-buteneC6H12


DHf: 20.1 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
1,5-Hexadiene
 H=20.1 HR=C&P1970
  C     0.00689872  1   0.00806574  1  -0.03999790  1
  C     1.33276349  1   0.03817910  1  -0.17062584  1
  C     2.12915819  1   1.30334311  1  -0.16007078  1
  C     3.08854883  1   1.34697789  1  -1.36222592  1
  C     3.88693977  1   2.61076236  1  -1.34962378  1
  C     5.21308823  1   2.63884513  1  -1.47691259  1
  H     5.78981811  1   3.55009177  1  -1.47900369  1
  H     5.82759508  1   1.75987055  1  -1.58810542  1
  H     3.29948257  1   3.52239195  1  -1.23661623  1
  H     2.50883806  1   1.28300616  1  -2.30806131  1
  H     3.74310939  1   0.45297088  1  -1.35721355  1
  H     2.70888786  1   1.36948588  1   0.78585758  1
  H     1.47300630  1   2.19609297  1  -0.16623711  1
  H     1.92109209  1  -0.87262081  1  -0.28473238  1
  H    -0.60903205  1   0.88577869  1   0.07231077  1
  H    -0.56804858  1  -0.90427162  1  -0.03630503  1