PM7 Accuracy

cycloheptatriene    205 Cycloheptatriene

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    #  Species Formula
   195 CyclohexaneC6H12
   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 Cycloheptatriene C7H8
   206 NorbornadieneC7H8
   207 TolueneC7H8
   208 1,2-Dimethyl cyclopenteneC7H12
   209 1-Ethyl cyclopenteneC7H12
   210 1-Methyl cyclohexeneC7H12
   211 NorbornaneC7H12
   212 1,1-Dimethyl cyclopentaneC7H14
   213 1,2-cis-Dimethyl cyclopentaneC7H14
   214 1,2-trans-Dimethyl cyclopentaneC7H14
   215 1,3-cis-Dimethyl cyclopentaneC7H14


DHf: 43.2 kcal/mol,     REF: J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
I.P.: 8.5 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.
  
 PM7
Cycloheptatriene
 H=43.2 HR=CATCH I=8.5 IR=LLNBS82
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
 XX     0.67337327  1    0.0000000  0    0.0000000  0     1     0     0
 XX     1.18776636  1   90.0000000  0    0.0000000  0     2     1     0
 XX     1.30974043  1  150.2180729  1  -90.0000000  0     3     2     1
 XX     1.00000000  0  146.2478325  1  180.0000000  0     4     3     2
 XX     1.00000000  0   90.0000000  0   90.0000000  0     3     2     1
 XX     1.00000000  0   90.0000000  0    0.0000000  0     4     3     6
  C     1.21537731  1   90.0000000  0  -90.0000000  0     4     3     6
  C     0.87317499  1  129.6323260  1  180.0000000  0     4     3     6
  C     1.50841891  1   90.0000000  0    0.0000000  0     3     4     8
  C     0.67350979  1   90.0000000  0  -90.0000000  0     2     3     6
  C     1.50855107  1   90.0000000  0    0.0000000  0     3     2    11
  C     1.21542767  1   90.0000000  0   90.0000000  0     4     3     6
  H     1.08724932  1  126.2633765  1    0.0000000  0    13     4     5
  H     1.08722162  1  126.2740950  1    0.0000000  0     8     4     5
  H     1.09270212  1  120.5175264  1 -177.5978989  1    10     8     9
  H     1.09271543  1  120.5220918  1  177.6188196  1    12    13     9
  H     1.09352636  1  120.0352177  1 -177.2946482  1     1     2     3
  H     1.09355657  1  120.0311467  1  177.2943397  1    11     2     3
  H     1.10731635  1  128.9407860  1   90.0000000  0     9     4     8
  H     1.11552767  1  125.6829344  1  -90.0000000  0     9     4     8