PM7 Accuracy

3,3-dimethyl-2-pentanone    802 3,3-Dimethyl-2-pentanone

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    #  Species Formula
   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
   796 1-Methoxy cyclohexeneC7H12O
   797 Bicyclo[2.2.1]heptan-7-olC7H12O
   798 cis-1,2-EpoxycycloheptaneC7H12O
   799 CycloheptanoneC7H12O
   800 2,4-Dimethyl 3-pentanoneC7H14O
   801 2-Methyl cis-cyclohexanolC7H14O
   802 3,3-Dimethyl-2-pentanone C7H14O
   803 4-HeptanoneC7H14O
   804 HeptanalC7H14O
   805 t-Butyl ethyl ketoneC7H14O
   806 n-HeptanolC7H16O
   807 t-Butyl isopropyl etherC7H16O
   808 BenzofuranC8H6O
   809 1,3-Dihydro isobenzofuranC8H8O
   810 1-PhenylethenolC8H8O
   811 2,3-Dihydro-benzofuranC8H8O
   812 AcetophenoneC8H8O


DHf: -72.6 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
3,3-Dimethyl-2-pentanone
 H=-72.6 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52678127  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.54414616  1  114.2782831  1    0.0000000  0     2     1     0
  C     1.53412600  1  107.6673888  1  178.3824723  1     3     2     1
  C     1.50240143  1  118.8447536  1  167.5935815  1     4     3     2
  C     1.53107931  1  110.8629861  1  119.6634109  1     3     2     4
  C     1.53329096  1  110.9091745  1  123.4355473  1     3     2     6
  O     1.20591647  1  120.8796165  1  179.7363849  1     4     3     5
  H     1.09522802  1  111.7995428  1  -60.6673580  1     1     2     3
  H     1.09488608  1  111.9289282  1  121.0548140  1     1     2     9
  H     1.09699660  1  110.6496403  1  119.5436463  1     1     2    10
  H     1.11063715  1  109.5437676  1  122.6467030  1     2     1     3
  H     1.10862730  1  109.6770559  1  114.5497332  1     2     1    12
  H     1.09890792  1  110.5947703  1  -79.1791821  1     5     4     3
  H     1.09531405  1  112.5983686  1  120.7245295  1     5     4    14
  H     1.10101062  1  110.8587150  1  120.8511625  1     5     4    15
  H     1.09492690  1  112.1510819  1  177.5929236  1     6     3     2
  H     1.09576344  1  111.5894346  1  121.6376863  1     6     3    17
  H     1.09762996  1  110.8769333  1  119.2473427  1     6     3    18
  H     1.09710873  1  111.3828110  1   57.6498362  1     7     3     2
  H     1.09485668  1  112.1774280  1  120.9947242  1     7     3    20
  H     1.09685486  1  110.9321434  1  119.5822231  1     7     3    21