Accuracy

3,3,4-trimethyl pentan-2-one    837 3,3,4-Trimethyl pentan-2-one

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    #  Species Formula
   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 CyclooctanoneC8H14O
   835 2,2,4-Trimethyl-3-pentanoneC8H16O
   836 2-OctanoneC8H16O
   837 3,3,4-Trimethyl pentan-2-one C8H16O
   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
   845 Di-sec-butyl etherC8H18O
   846 sec-Butyl-tert-butyl etherC8H18O
   847 tert-Butyl etherC8H18O


ΔHf: -78.5 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
3,3,4-Trimethyl pentan-2-one
 H=-78.50 HR=NIST
  C     0.06337594 +1  -0.06778859 +1  -0.15878857 +1
  C     1.37437296 +1   0.12206001 +1   0.54652347 +1
  C     2.11464218 +1   1.45991434 +1   0.42301996 +1
  C     3.62617590 +1   1.13768789 +1   0.25741034 +1
  C     3.88403689 +1   0.27881990 +1  -0.98741340 +1
  C     1.58316248 +1   2.31613644 +1  -0.72615961 +1
  C     1.85458029 +1   2.17803948 +1   1.75809093 +1
  C     4.49353536 +1   2.39939523 +1   0.19357753 +1
  O     1.83003589 +1  -0.76009412 +1   1.23266038 +1
  H    -0.64802927 +1   0.73038746 +1   0.08466420 +1
  H     0.19625285 +1  -0.07917395 +1  -1.24828333 +1
  H    -0.40070133 +1  -1.02544878 +1   0.12367065 +1
  H     3.93394001 +1   0.54335534 +1   1.15837697 +1
  H     3.35198691 +1  -0.67866315 +1  -0.93148520 +1
  H     3.57818182 +1   0.78479750 +1  -1.90716899 +1
  H     4.95083252 +1   0.04409602 +1  -1.08316908 +1
  H     2.14770434 +1   3.25409980 +1  -0.80771839 +1
  H     1.66805857 +1   1.80453384 +1  -1.69093038 +1
  H     0.53292736 +1   2.59068366 +1  -0.58096677 +1
  H     2.26204140 +1   1.60747382 +1   2.60339238 +1
  H     2.31833735 +1   3.17031703 +1   1.77394042 +1
  H     0.78318474 +1   2.31685517 +1   1.93936053 +1
  H     4.29679081 +1   2.98522516 +1  -0.70998910 +1
  H     4.32821060 +1   3.04942885 +1   1.05864013 +1
  H     5.55792724 +1   2.13693530 +1   0.18321075 +1