Accuracy

cycloheptatriene    204 Cycloheptatriene

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    #  Species Formula
   194 CyclohexaneC6H12
   195 2,2-Dimethyl butaneC6H14
   196 2,3-Dimethyl butaneC6H14
   197 2-Methyl pentaneC6H14
   198 3-Methyl pentaneC6H14
   199 n-HexaneC6H14
   200 Phenyl lithiumH5LiC6
   201 TriethylboraneH15BC6
   202 Benzyl, cationC7H7
   203 Tropylium, cationC7H7
   204 Cycloheptatriene C7H8
   205 NorbornadieneC7H8
   206 TolueneC7H8
   207 1,2-Dimethyl cyclopenteneC7H12
   208 1-Ethyl cyclopenteneC7H12
   209 1-Methyl cyclohexeneC7H12
   210 NorbornaneC7H12
   211 1,1-Dimethyl cyclopentaneC7H14
   212 1,2-cis-Dimethyl cyclopentaneC7H14
   213 1,2-trans-Dimethyl cyclopentaneC7H14
   214 1,3-cis-Dimethyl cyclopentaneC7H14


ΔHf: 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