PM7 Accuracy

1,4-cyclohexadiene    179 1,4-Cyclohexadiene

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    #  Species Formula
   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-CyclohexadieneC6H8
   179 1,4-Cyclohexadiene C6H8
   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
   189 1-HexeneC6H12


DHf: 25.0 kcal/mol,     REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
  
 PM7
1,4-Cyclohexadiene
 H=25.0 HR=G3-99
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.49562138  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.33505791  1  123.2562873  1    0.0000000  0     2     1     0
  C     1.49560424  1  123.2614417  1   -0.0337204  1     3     2     1
  C     1.49556869  1  113.4815943  1   -0.0224228  1     4     3     2
  C     1.33511807  1  123.2510415  1    0.0221528  1     5     4     3
  H     1.11449645  1  109.3754927  1 -122.3405730  1     1     2     3
  H     1.11441630  1  109.3814888  1 -115.0423021  1     1     2     7
  H     1.08764358  1  114.8385708  1  179.9948628  1     2     1     3
  H     1.08771395  1  121.9125282  1 -179.9947422  1     3     2     4
  H     1.11463895  1  109.3721951  1 -122.3773744  1     4     3     5
  H     1.11443795  1  109.4123349  1 -115.0873400  1     4     3    11
  H     1.08765795  1  114.8484420  1 -179.9978970  1     5     4     6
  H     1.08771810  1  121.8944046  1 -179.9898717  1     6     5     4