PM7 Accuracy

bicyclo(2.2.2)-octane    245 Bicyclo(2.2.2)-octane

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    #  Species Formula
   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-hexadieneC8H14
   242 3,4-Dimethyl-(Z,Z)-2,4-hexadieneC8H14
   243 3-OctyneC8H14
   244 4-OctyneC8H14
   245 Bicyclo(2.2.2)-octane C8H14
   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
   252 2,2,4-Trimethyl pentaneC8H18
   253 2,2-Dimethyl hexaneC8H18
   254 2,3,3-Trimethyl pentaneC8H18
   255 2,3,4-Trimethyl pentaneC8H18


DHf: -24.1 kcal/mol,     REF: P. v. R. Schleyer, J. E. Williams, K. R. Blanchard, J. Am. Chem. Soc., 92, 3277, (1970).
I.P.: 9.4 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 SYMMETRY PM7
Bicyclo(2.2.2)-octane
 HR=SWB1970 H=-24.1 I=9.45 IR=LLNBS82
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     2.58297264  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.54106155  1   70.2432855  1    0.0000000  0     2     1     0
  C     1.54106155  0   70.2432855  0    0.0000000  0     1     2     3
  C     1.54106155  0   70.2432855  0  120.0000000  0     1     2     3
  C     1.54106155  0   70.2432855  0 -120.0000000  0     1     2     3
  C     1.54106155  0   70.2432855  0  120.0000000  0     2     1     4
  C     1.54106155  0   70.2432855  0 -120.0000000  0     2     1     4
 XX     0.66239638  1  124.6739193  1  180.0000000  0     3     2     1
 XX     0.66239638  0  124.6739193  0  180.0000000  0     4     1     2
 XX     0.66239638  0  124.6739193  0  180.0000000  0     5     1     2
 XX     0.66239638  0  124.6739193  0  180.0000000  0     6     1     2
 XX     0.66239638  0  124.6739193  0  180.0000000  0     7     2     1
 XX     0.66239638  0  124.6739193  0  180.0000000  0     8     2     1
 XX     1.00000000  0   90.0000000  0  180.0000000  0     2     1     4
 XX     1.00000000  0   90.0000000  0  180.0000000  0     1     2     3
  H     1.11103819  1   90.0000000  0  180.0000000  0     2    15     1
  H     1.11103819  0   90.0000000  0  180.0000000  0     1    16     2
  H     0.88219239  1   90.0000000  0   90.0000000  0     9     3     2
  H     0.88219239  0   90.0000000  0  -90.0000000  0     9     3     2
  H     0.88219239  0   90.0000000  0   90.0000000  0    10     4     1
  H     0.88219239  0   90.0000000  0  -90.0000000  0    10     4     1
  H     0.88219239  0   90.0000000  0   90.0000000  0    11     5     1
  H     0.88219239  0   90.0000000  0  -90.0000000  0    11     5     1
  H     0.88219239  0   90.0000000  0   90.0000000  0    12     6     1
  H     0.88219239  0   90.0000000  0  -90.0000000  0    12     6     1
  H     0.88219239  0   90.0000000  0   90.0000000  0    13     7     2
  H     0.88219239  0   90.0000000  0  -90.0000000  0    13     7     2
  H     0.88219239  0   90.0000000  0   90.0000000  0    14     8     2
  H     0.88219239  0   90.0000000  0  -90.0000000  0    14     8     2
 
   3  1    4    5    6    7    8
   3  2    4    5    6    7    8
   9  1   10   11   12   13   14
   9  2   10   11   12   13   14
  17  1   18
  19  1   20   21   22   23   24   25   26   27   28   29
  19  1   30