PM7 Accuracy

3,3,4-trimethyl pentan-2-one    840 3,3,4-Trimethyl pentan-2-one

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    #  Species Formula
   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 CyclooctanoneC8H14O
   838 2,2,4-Trimethyl-3-pentanoneC8H16O
   839 2-OctanoneC8H16O
   840 3,3,4-Trimethyl pentan-2-one C8H16O
   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
   848 Di-sec-butyl etherC8H18O
   849 sec-Butyl-tert-butyl etherC8H18O
   850 tert-Butyl etherC8H18O


DHf: -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