PM7 Accuracy

   831 trans-Bicyclo[3.3.0]-octan-2-one

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    #  Species Formula
   821 4-Ethyl phenolC8H10O
   822 Benzyl alcoholC8H10O
   823 EthoxybenzeneC8H10O
   824 PhenetoleC8H10O
   825 1-MethylnorcamphorC8H12O
   826 Bicyclo[2.2.2]octanoneC8H12O
   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-one C8H12O
   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
   837 CyclooctanoneC8H14O
   838 2,2,4-Trimethyl-3-pentanoneC8H16O
   839 2-OctanoneC8H16O
   840 3,3,4-Trimethyl pentan-2-oneC8H16O
   841 3-OctanoneC8H16O



DHf: -49.4 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.

  

trans-Bicyclo[3.3.0]-octan-2-one
 H=-49.4 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0                     0.0000
  C     1.56152042  1    0.0000000  0    0.0000000  0     1     0     0   0.0000
  C     1.51292107  1  101.6372290  1    0.0000000  0     2     1     0   0.0000
  C     1.53915268  1  105.6919059  1   33.3681950  1     3     2     1   0.0000
  C     1.53424246  1  102.6094041  1  -45.6029197  1     1     2     3   0.0000
  C     1.53007189  1  101.9710909  1 -132.2399563  1     1     2     5   0.0000
  C     1.55949169  1  102.6373692  1  -37.8124621  1     6     1     2   0.0000
  C     1.52565658  1  102.6552318  1 -134.1251576  1     2     1     3   0.0000
  O     1.20270786  1  129.1175323  1  178.9250219  1     3     2     4   0.0000
  H     1.11921189  1  109.8355912  1 -113.6412832  1     1     2     6   0.0000
  H     1.12255584  1  110.3045077  1 -114.5109585  1     2     1     8   0.0000
  H     1.10314077  1  109.7639483  1 -130.7699075  1     4     3     2   0.0000
  H     1.10141154  1  110.3864994  1 -116.3039133  1     4     3    12   0.0000
  H     1.09957831  1  112.6225130  1  159.4995415  1     5     1     2   0.0000
  H     1.10135801  1  112.1942771  1  120.2016533  1     5     1    14   0.0000
  H     1.09915810  1  112.5891213  1 -120.2458156  1     6     1     7   0.0000
  H     1.10084075  1  112.1972193  1 -120.3739368  1     6     1    16   0.0000
  H     1.10037452  1  110.6710139  1 -105.6845258  1     7     6     1   0.0000
  H     1.10019749  1  110.3911560  1 -117.9488556  1     7     6    18   0.0000
  H     1.10200612  1  111.9236247  1   82.2042702  1     8     2     1   0.0000
  H     1.09973503  1  112.6188668  1  120.0197345  1     8     2    20   0.0000