PM7 Accuracy

cyclohexane    195 Cyclohexane

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    #  Species Formula
   185 BicyclopropylC6H10
   186 Cyclohexene (Geo)C6H10
   187 CyclohexeneC6H10
   188 Cyclohexyl, cationC6H11
   189 1-HexeneC6H12
   190 2,3-Dimethyl-1-buteneC6H12
   191 2,3-Dimethyl-2-buteneC6H12
   192 (Z)-3-Methyl-2-penteneC6H12
   193 4-Methyl-1-penteneC6H12
   194 Cyclohexane (Geo)C6H12
   195 Cyclohexane C6H12
   196 2,2-Dimethyl butaneC6H14
   197 2,3-Dimethyl butaneC6H14
   198 2-Methyl pentaneC6H14
   199 3-Methyl pentaneC6H14
   200 n-HexaneC6H14
   201 Phenyl lithiumH5LiC6
   202 TriethylboraneH15BC6
   203 Benzyl, cationC7H7
   204 Tropylium, cationC7H7
   205 CycloheptatrieneC7H8


DHf: -29.5 kcal/mol,     REF: J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
I.P.: 10.3 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
Cyclohexane
 HR=CATCH H=-29.49 I=10.3 IR=LLNBS82
 XX     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
 XX     5.00000000  0    0.0000000  0    0.0000000  0     1     0     0
 XX     5.00000000  0   90.0000000  0    0.0000000  0     2     1     0
 XX     0.48387339  1   90.0000000  0   90.0000000  0     1     2     3
  C     1.45662986  1   90.0000000  0  180.0000000  0     1     4     2
  C     1.45662986  0   90.0000000  0 -120.0000000  0     4     1     2
  C     1.45662986  0   90.0000000  0   60.0000000  0     1     4     2
  C     1.45662986  0   90.0000000  0    0.0000000  0     4     1     2
  C     1.45662986  0   90.0000000  0  -60.0000000  0     1     4     2
  C     1.45662986  0   90.0000000  0  120.0000000  0     4     1     2
  H     1.10467335  1  160.7706079  1    0.0000000  0     5     1     4
  H     1.10574613  1   93.0674798  1  180.0000000  0     5     1     4
  H     1.10467335  0  160.7706079  0    0.0000000  0     6     4     1
  H     1.10574613  0   93.0674798  0  180.0000000  0     6     4     1
  H     1.10467335  0  160.7706079  0    0.0000000  0     7     1     4
  H     1.10574613  0   93.0674798  0  180.0000000  0     7     1     4
  H     1.10467335  0  160.7706079  0    0.0000000  0     8     4     1
  H     1.10574613  0   93.0674798  0  180.0000000  0     8     4     1
  H     1.10467335  0  160.7706079  0    0.0000000  0     9     1     4
  H     1.10574613  0   93.0674798  0  180.0000000  0     9     1     4
  H     1.10467335  0  160.7706079  0    0.0000000  0    10     4     1
  H     1.10574613  0   93.0674798  0  180.0000000  0    10     4     1
 
   5  1    6    7    8    9   10
  11  1   13   15   17   19   21
  11  2   13   15   17   19   21
  12  1   14   16   18   20   22
  12  2   14   16   18   20   22