PM7 Accuracy

cyclooctanone    837 Cyclooctanone

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    #  Species Formula
   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
   837 Cyclooctanone C8H14O
   838 2,2,4-Trimethyl-3-pentanoneC8H16O
   839 2-OctanoneC8H16O
   840 3,3,4-Trimethyl pentan-2-oneC8H16O
   841 3-OctanoneC8H16O
   842 4-OctanoneC8H16O
   843 OctanalC8H16O
   844 1-OctanolC8H18O
   845 1-Tert-butoxybutaneC8H18O
   846 2-(1,1-Dimethylethoxy)-butaneC8H18O
   847 Di-n-butyl etherC8H18O


DHf: -65.1 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
Cyclooctanone
 H=-65.05 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53342154  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.51027013  1  109.5678816  1    0.0000000  0     1     2     0
  C     1.53467249  1  112.9372524  1   72.8254769  1     2     1     3
  C     1.51026149  1  118.1793622  1 -110.8489797  1     3     1     2
  C     1.53792278  1  113.1562777  1  -75.3901904  1     4     2     1
  C     1.53318110  1  109.4998218  1  109.2249982  1     5     3     1
  C     1.53476459  1  112.7753018  1  -71.6456989  1     7     5     3
  O     1.20636787  1  120.8307743  1 -179.5688629  1     3     1     5
  H     1.11025438  1  109.6057290  1  119.5416852  1     1     2     3
  H     1.10406234  1  110.4411699  1  116.5206728  1     1     2    10
  H     1.10976620  1  109.6473259  1 -123.3670668  1     2     1     4
  H     1.10807831  1  108.9951739  1 -114.9596021  1     2     1    12
  H     1.10805813  1  108.6839160  1 -121.2727198  1     4     2     6
  H     1.10521673  1  109.9302824  1 -114.5173336  1     4     2    14
  H     1.11029611  1  108.9341445  1  120.0093505  1     5     3     7
  H     1.10401934  1  111.9886388  1  116.9872399  1     5     3    16
  H     1.10690769  1  108.9935279  1 -134.4522826  1     6     4     2
  H     1.10785479  1  110.0657929  1  114.4328731  1     6     4    18
  H     1.10953429  1  109.7266001  1  123.3359647  1     7     5     8
  H     1.10804228  1  109.0324478  1  115.0296875  1     7     5    20
  H     1.10809335  1  108.7003282  1 -161.7603603  1     8     7     5
  H     1.10506248  1  110.0233257  1  114.6693154  1     8     7    22