PM7 Accuracy

3,4-dimethyl-(e,z)-2,4-hexadiene    241 3,4-Dimethyl-(E,Z)-2,4-hexadiene

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
   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-hexadieneC8H14
   239 2-OctyneC8H14
   240 3,4-Dimethyl-(E,E)-2,4-hexadieneC8H14
   241 3,4-Dimethyl-(E,Z)-2,4-hexadiene C8H14
   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
   249 2,2,3,3-Tetramethyl butaneC8H18
   250 2,2,3,3-TetramethylbutaneC8H18
   251 2,2,3-Trimethyl pentaneC8H18


DHf: 0.7 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
3,4-Dimethyl-(E,Z)-2,4-hexadiene
 H=0.74 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.48895201  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.33857187  1  124.1523980  1    0.0000000  0     2     1     0
  C     1.49423995  1  122.3062691  1  179.8616876  1     3     2     1
  C     1.47653978  1  123.2525871  1 -179.7967624  1     3     2     4
  C     1.33900615  1  120.1909694  1  -92.3120075  1     5     3     2
  C     1.48758740  1  125.8492962  1 -179.4507085  1     6     5     3
  C     1.49178027  1  113.9908412  1 -179.4904749  1     5     3     6
  H     1.09974417  1  110.8766636  1 -107.2606950  1     1     2     3
  H     1.09969446  1  112.6600165  1  120.0452091  1     1     2     9
  H     1.09880659  1  111.3792419  1  120.3131009  1     1     2    10
  H     1.08880201  1  114.4930046  1  179.6130301  1     2     1     3
  H     1.09971470  1  111.0184682  1 -120.7330381  1     4     3     2
  H     1.10029309  1  110.8531802  1 -118.8808580  1     4     3    13
  H     1.09705329  1  112.8042768  1 -120.5071439  1     4     3    14
  H     1.09145219  1  120.1964963  1 -179.9174409  1     6     5     7
  H     1.09770538  1  113.2785914  1   -2.7882355  1     7     6     5
  H     1.09992201  1  110.9901837  1 -120.4310833  1     7     6    17
  H     1.10020650  1  110.8706214  1 -119.2146557  1     7     6    18
  H     1.10038063  1  110.9011421  1  -54.8286935  1     8     5     3
  H     1.09969915  1  110.9304468  1  119.0759287  1     8     5    20
  H     1.09732325  1  112.9363419  1  120.4789164  1     8     5    21