PM7 Accuracy

1,5-cyclooctadiene    235 1,5-Cyclooctadiene

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

   

    #  Species Formula
   225 3-Ethyl pentaneC7H16
   226 3-Methyl hexaneC7H16
   227 n-HeptaneC7H16
   228 CubaneC8H8
   229 CyclooctatetraeneC8H8
   230 StyreneC8H8
   231 EthylbenzeneC8H10
   232 m-XyleneC8H10
   233 o-XyleneC8H10
   234 p-XyleneC8H10
   235 1,5-Cyclooctadiene C8H12
   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-hexadieneC8H14
   242 3,4-Dimethyl-(Z,Z)-2,4-hexadieneC8H14
   243 3-OctyneC8H14
   244 4-OctyneC8H14
   245 Bicyclo(2.2.2)-octaneC8H14


DHf: 13.7 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
1,5-Cyclooctadiene
 H=13.7 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.33696938  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.49544243  1  124.6760105  1    0.0000000  0     2     1     0
  C     1.54498827  1  110.9647228  1   74.6527191  1     3     2     1
  C     1.49541417  1  111.0307814  1 -104.7864788  1     4     3     2
  C     1.33690599  1  124.7270862  1   74.6730104  1     5     4     3
  C     1.49543594  1  124.6547379  1   -0.1725766  1     6     5     4
  C     1.49536786  1  124.6411812  1   -0.0844859  1     1     2     3
  H     1.08924687  1  120.7684930  1 -179.3064993  1     1     2     8
  H     1.08940569  1  120.7009248  1  179.3943969  1     2     1     3
  H     1.10675674  1  110.6072779  1  121.9381033  1     3     2     4
  H     1.11007382  1  110.3816392  1  115.9332847  1     3     2    11
  H     1.11005714  1  109.8494543  1  122.4594564  1     4     3     5
  H     1.10690636  1  109.6332541  1  115.0793417  1     4     3    13
  H     1.08948626  1  114.5211582  1 -179.4937901  1     5     4     6
  H     1.08927642  1  120.7639117  1 -179.2335170  1     6     5     7
  H     1.10997020  1  110.4595858  1   47.5784852  1     7     6     5
  H     1.10674432  1  110.6252574  1  116.1027057  1     7     6    17
  H     1.10667425  1  110.6534897  1  163.4252440  1     8     1     2
  H     1.10995146  1  110.4787697  1 -116.0511405  1     8     1    19