PM7 Accuracy

methyl neopentyl ketone    785 Methyl neopentyl ketone

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    #  Species Formula
   775 3,4-Dihydro-2H-pyranC5H8O
   776 3-Penten-2-oneC5H8O
   777 CyclopentanoneC5H8O
   778 Diethyl ketoneC5H10O
   779 TetrahydropyranC5H10O
   780 t-Butyl methyl etherC5H12O
   781 Phenoxy, anionC6H5O
   782 PhenolC6H6O
   783 4-Methyl-3-penten-2-oneC6H10O
   784 CyclohexanoneC6H10O
   785 Methyl neopentyl ketone C6H12O
   786 Di-isopropyl etherC6H14O
   787 BenzaldehydeC7H6O
   788 AnisoleC7H8O
   789 m-CresolC7H8O
   790 o-CresolC7H8O
   791 p-CresolC7H8O
   792 2-Methyl-5-hexen-3-yn-2-olC7H10O
   793 2-NorbornanoneC7H10O
   794 cis-2,3-Epoxybicyclo[2.2.1]heptaneC7H10O
   795 Norbornan-7-oneC7H10O


DHf: -76.6 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
Methyl neopentyl ketone
 H=-76.6 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.20537873  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.50283053  1  120.2666271  1    0.0000000  0     2     1     0
  C     1.53260474  1  121.0466646  1 -179.6248419  1     2     1     3
  C     1.53229322  1  109.3660683  1  127.2421592  1     4     2     1
  C     1.53282058  1  108.1847463  1  120.8704173  1     4     2     5
  C     1.53211233  1  108.8238028  1  119.3209462  1     4     2     6
  H     1.09428418  1  113.3178471  1  155.1624364  1     3     2     1
  H     1.09996114  1  109.9785148  1  120.7260379  1     3     2     8
  H     1.10012867  1  110.8095297  1  117.5940363  1     3     2     9
  H     1.09630968  1  111.3918055  1  -57.5047588  1     5     4     2
  H     1.09487484  1  112.0806171  1  120.8937749  1     5     4    11
  H     1.09643913  1  110.8988851  1  119.8166231  1     5     4    12
  H     1.09458029  1  112.2949200  1  -65.4019954  1     6     4     2
  H     1.09722100  1  111.2597653  1  120.9800226  1     6     4    14
  H     1.09658590  1  110.8721607  1  119.1638248  1     6     4    15
  H     1.09827512  1  111.1398154  1  -59.0650875  1     7     4     2
  H     1.09712585  1  111.2980929  1  118.4304336  1     7     4    17
  H     1.09373698  1  111.6918323  1  120.8758851  1     7     4    18