Accuracy

1,4-cyclohexadiene    108 1,4-Cyclohexadiene

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    #  Species Formula
    98 n-PentaneC5H12
    99 Neopentane (Geo)C5H12
   100 NeopentaneC5H12
   101 BenzeneC6H6
   102 Benzene (Geo)C6H6
   103 FulveneC6H6
   104 Fulvene (Geo)C6H6
   105 (E)-1,3,5-HexatrieneC6H8
   106 (Z)-1,3,5-HexatrieneC6H8
   107 1,3-CyclohexadieneC6H8
   108 1,4-Cyclohexadiene C6H8
   109 1-Methyl cyclopenteneC6H10
   110 1,2-DimethylcyclobuteneC6H10
   111 3-Methyl cyclopenteneC6H10
   112 1,5-HexadieneC6H10
   113 4-Methyl cyclopenteneC6H10
   114 BicyclopropylC6H10
   115 Cyclohexene (Geo)C6H10
   116 CyclohexeneC6H10
   117 Cyclohexyl, cationC6H11
   118 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).
  

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