PM7 Accuracy

   826 Bicyclo[2.2.2]octanone

(Previous)     (Back)     (Next)
     

    #  Species Formula
   816 2,6-Dimethyl phenolC8H10O
   817 2-Ethyl phenolC8H10O
   818 3,4-Dimethyl phenolC8H10O
   819 3,5-Dimethyl phenolC8H10O
   820 3-Ethyl phenolC8H10O
   821 4-Ethyl phenolC8H10O
   822 Benzyl alcoholC8H10O
   823 EthoxybenzeneC8H10O
   824 PhenetoleC8H10O
   825 1-MethylnorcamphorC8H12O
   826 Bicyclo[2.2.2]octanone C8H12O
   827 Bicyclo[3.2.1]octan-2-oneC8H12O
   828 Bicyclo[3.2.1]octan-3-oneC8H12O
   829 Bicyclo[3.2.1]octan-8-oneC8H12O
   830 cis-Bicyclo[3.3.0]-octan-2-oneC8H12O
   831 trans-Bicyclo[3.3.0]-octan-2-oneC8H12O
   832 3-Oxabicyclo[3,2,2]nonaneC8H14O
   833 6-Methyl-5-hepten-2-oneC8H14O
   834 8-Oxatricyclo[3,2,1,0(1,5)]octaneC8H14O
   835 Bicyclo(2.2.2)octan-2-olC8H14O
   836 cis-1,2-EpoxycyclooctaneC8H14O



DHf: -52.2 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.

  

Bicyclo[2.2.2]octanone
 H=-52.2 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0                     0.0000
  C     1.54381937  1    0.0000000  0    0.0000000  0     1     0     0   0.0000
  C     1.54375827  1  110.1860179  1    0.0000000  0     2     1     0   0.0000
  C     1.54700568  1  110.0594588  1   -0.7917393  1     3     2     1   0.0000
  C     1.54302090  1  108.7946715  1  -59.1490049  1     4     3     2   0.0000
  C     1.51646369  1  108.6968787  1   59.3743015  1     5     4     3   0.0000
  C     1.54359658  1  109.9544354  1  -58.0768821  1     1     2     3   0.0000
  C     1.54364503  1  110.1587051  1   58.0025363  1     7     1     2   0.0000
  O     1.20818774  1  123.7071500  1  179.9857455  1     6     5     4   0.0000
  H     1.11045161  1  110.6832461  1 -122.7108933  1     1     2     7   0.0000
  H     1.10403201  1  109.4923278  1  121.6036142  1     2     1     3   0.0000
  H     1.10431414  1  109.9741012  1  116.2476148  1     2     1    11   0.0000
  H     1.10347633  1  110.3049417  1  121.3445053  1     3     2     4   0.0000
  H     1.10328730  1  110.3973927  1  116.9300486  1     3     2    13   0.0000
  H     1.11023262  1  110.0441557  1 -120.5420299  1     4     3     5   0.0000
  H     1.10543389  1  111.5072940  1 -121.4147514  1     5     4     6   0.0000
  H     1.10557597  1  111.4720099  1 -117.2708310  1     5     4    16   0.0000
  H     1.10403951  1  109.4920222  1 -121.5876782  1     7     1     8   0.0000
  H     1.10431866  1  109.9891969  1 -116.2556935  1     7     1    18   0.0000
  H     1.10347040  1  110.3052472  1 -120.4625583  1     8     7     1   0.0000
  H     1.10332973  1  110.3787029  1 -116.8968021  1     8     7    20   0.0000