Accuracy

norbornadiene    205 Norbornadiene

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

    

    #  Species Formula
   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 CycloheptatrieneC7H8
   205 Norbornadiene C7H8
   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
   215 1-HepteneC7H14


ΔHf: 59.7 kcal/mol,     REF: R. B. Turner, P. Goebel, B. J. Mallon, W. von E. Doering, J. F. Coburn, M. Pomerantz, J. Am. Chem. Soc., 90, 4315 (1968).
  
 PM7
Norbornadiene
 HR=TGMD1968 H=59.7
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.58077810 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.58098004 +1   92.2327769 +1    0.0000000 +0     1     2     0
  C     1.53469449 +1   98.5789502 +1   53.1107107 +1     2     1     3
  C     1.34609190 +1  107.6890280 +1  -35.6016492 +1     4     2     1
  C     1.53471258 +1   98.5546462 +1  -53.1559050 +1     2     1     3
  C     1.34607605 +1  107.6852554 +1   35.6037052 +1     6     2     1
  H     1.09123554 +1  113.8768704 +1 -117.3678693 +1     1     2     3
  H     1.09122706 +1  113.8697712 +1  117.3586557 +1     1     2     3
  H     1.08497163 +1  117.4499215 +1  179.9942301 +1     2     1     3
  H     1.08492892 +1  117.4688840 +1 -179.9932829 +1     3     1     2
  H     1.06624451 +1  121.8637082 +1  145.0157609 +1     4     2     1
  H     1.06619574 +1  130.4634082 +1 -179.3053119 +1     5     4     2
  H     1.06621346 +1  121.8693582 +1 -144.9776940 +1     6     2     1
  H     1.06615581 +1  130.4592050 +1  179.3208094 +1     7     6     2