PM7 Accuracy

2,5-dimethyl 2,4-hexadiene    238 2,5-Dimethyl 2,4-hexadiene

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    #  Species Formula
   228 CubaneC8H8
   229 CyclooctatetraeneC8H8
   230 StyreneC8H8
   231 EthylbenzeneC8H10
   232 m-XyleneC8H10
   233 o-XyleneC8H10
   234 p-XyleneC8H10
   235 1,5-CyclooctadieneC8H12
   236 4-Vinyl cyclohexeneC8H12
   237 1-OctyneC8H14
   238 2,5-Dimethyl 2,4-hexadiene C8H14
   239 2-OctyneC8H14
   240 3,4-Dimethyl-(E,E)-2,4-hexadieneC8H14
   241 3,4-Dimethyl-(E,Z)-2,4-hexadieneC8H14
   242 3,4-Dimethyl-(Z,Z)-2,4-hexadieneC8H14
   243 3-OctyneC8H14
   244 4-OctyneC8H14
   245 Bicyclo(2.2.2)-octaneC8H14
   246 Bicyclo-2,2,2-octaneC8H14
   247 1-OcteneC8H16
   248 EthylcyclohexaneC8H16


DHf: -4.6 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
2,5-Dimethyl 2,4-hexadiene
 H=-4.59 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.49112705  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.34436254  1  125.2006962  1    0.0000000  0     2     1     0
  C     1.45032404  1  125.0919453  1    0.0080056  1     3     2     1
  C     1.34434641  1  125.2310634  1 -179.8475354  1     4     3     2
  C     1.49149866  1  125.1397913  1    0.0095294  1     5     4     3
  C     1.49678121  1  114.0933626  1 -179.9707068  1     2     1     3
  C     1.49659507  1  120.7602542  1  179.9690851  1     5     4     6
  H     1.09944355  1  111.1959206  1  121.8153855  1     1     2     3
  H     1.09960011  1  111.1092114  1  119.6440650  1     1     2     9
  H     1.09829977  1  113.0619319  1  120.1412901  1     1     2    10
  H     1.09256252  1  119.4039034  1 -179.9823083  1     3     2     4
  H     1.09306387  1  115.5269434  1 -179.9834601  1     4     3     5
  H     1.09938701  1  111.2168814  1 -122.1033025  1     6     5     4
  H     1.09953619  1  111.0960066  1 -119.6866668  1     6     5    14
  H     1.09828094  1  113.0272182  1 -120.1123247  1     6     5    15
  H     1.09929314  1  111.0684732  1   61.1601708  1     7     2     1
  H     1.09912609  1  111.1740902  1 -119.3890105  1     7     2    17
  H     1.09752622  1  112.8781071  1 -120.3496417  1     7     2    18
  H     1.09933148  1  111.0805385  1  119.0723816  1     8     5     4
  H     1.09915207  1  111.1539421  1  119.4184233  1     8     5    20
  H     1.09755759  1  112.8774034  1  120.3275712  1     8     5    21