Accuracy

1,4-cyclohexadiene    178 1,4-Cyclohexadiene

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    #  Species Formula
   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-CyclohexadieneC6H8
   178 1,4-Cyclohexadiene C6H8
   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
   188 1-HexeneC6H12


ΔHf: 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