Accuracy

cyclooctanone    834 Cyclooctanone

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    #  Species Formula
   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-oneC8H12O
   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 Cyclooctanone C8H14O
   835 2,2,4-Trimethyl-3-pentanoneC8H16O
   836 2-OctanoneC8H16O
   837 3,3,4-Trimethyl pentan-2-oneC8H16O
   838 3-OctanoneC8H16O
   839 4-OctanoneC8H16O
   840 OctanalC8H16O
   841 1-OctanolC8H18O
   842 1-Tert-butoxybutaneC8H18O
   843 2-(1,1-Dimethylethoxy)-butaneC8H18O
   844 Di-n-butyl etherC8H18O


ΔHf: -65.0 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