Accuracy

trans-bicyclo(3.3.0)-octan-2-one    828 trans-Bicyclo[3.3.0]-octan-2-one

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    #  Species Formula
   818 4-Ethyl phenolC8H10O
   819 Benzyl alcoholC8H10O
   820 EthoxybenzeneC8H10O
   821 PhenetoleC8H10O
   822 1-MethylnorcamphorC8H12O
   823 Bicyclo[2.2.2]octanoneC8H12O
   824 Bicyclo[3.2.1]octan-2-oneC8H12O
   825 Bicyclo[3.2.1]octan-3-oneC8H12O
   826 Bicyclo[3.2.1]octan-8-oneC8H12O
   827 cis-Bicyclo[3.3.0]-octan-2-oneC8H12O
   828 trans-Bicyclo[3.3.0]-octan-2-one C8H12O
   829 3-Oxabicyclo[3,2,2]nonaneC8H14O
   830 6-Methyl-5-hepten-2-oneC8H14O
   831 8-Oxatricyclo[3,2,1,0(1,5)]octaneC8H14O
   832 Bicyclo(2.2.2)octan-2-olC8H14O
   833 cis-1,2-EpoxycyclooctaneC8H14O
   834 CyclooctanoneC8H14O
   835 2,2,4-Trimethyl-3-pentanoneC8H16O
   836 2-OctanoneC8H16O
   837 3,3,4-Trimethyl pentan-2-oneC8H16O
   838 3-OctanoneC8H16O


ΔHf: -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.
  
 PM7
trans-Bicyclo[3.3.0]-octan-2-one
 H=-49.4 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.55894509 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.50284293 +1  101.1533134 +1    0.0000000 +0     2     1     0
  C     1.53068799 +1  106.4979841 +1   33.5920759 +1     3     2     1
  C     1.53103172 +1  102.4700503 +1  -46.0628876 +1     1     2     3
  C     1.52591316 +1  101.6967361 +1 -131.5425265 +1     1     2     5
  C     1.56085820 +1  102.4193053 +1  -38.7933262 +1     6     1     2
  C     1.52129783 +1  102.3538980 +1 -133.0506844 +1     2     1     3
  O     1.19727983 +1  128.3843840 +1  179.2725785 +1     3     2     4
  H     1.11887303 +1  110.0027837 +1 -113.9636494 +1     1     2     6
  H     1.12233179 +1  110.4023521 +1 -114.8468295 +1     2     1     8
  H     1.10293093 +1  110.1132587 +1 -130.3569971 +1     4     3     2
  H     1.10132794 +1  110.5827588 +1 -116.8295934 +1     4     3    12
  H     1.09913295 +1  112.6596338 +1  160.3004104 +1     5     1     2
  H     1.10068071 +1  112.0966435 +1  120.1499123 +1     5     1    14
  H     1.09841908 +1  112.8353335 +1 -120.3247510 +1     6     1     7
  H     1.10029891 +1  112.1708867 +1 -120.3757537 +1     6     1    16
  H     1.09933679 +1  110.6988164 +1 -105.2823635 +1     7     6     1
  H     1.09927069 +1  110.4463311 +1 -118.0194670 +1     7     6    18
  H     1.10177329 +1  112.0350525 +1   81.2744891 +1     8     2     1
  H     1.09960504 +1  112.8766930 +1  119.9465052 +1     8     2    20