PM7 Accuracy

2,4-dimethyl 3-pentanone    800 2,4-Dimethyl 3-pentanone

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    #  Species Formula
   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
   796 1-Methoxy cyclohexeneC7H12O
   797 Bicyclo[2.2.1]heptan-7-olC7H12O
   798 cis-1,2-EpoxycycloheptaneC7H12O
   799 CycloheptanoneC7H12O
   800 2,4-Dimethyl 3-pentanone C7H14O
   801 2-Methyl cis-cyclohexanolC7H14O
   802 3,3-Dimethyl-2-pentanoneC7H14O
   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


DHf: -74.4 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
2,4-Dimethyl 3-pentanone
 H=-74.4 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52998743  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.52282235  1  108.0912880  1    0.0000000  0     2     1     0
  C     1.52241011  1  117.5826009  1 -118.3421752  1     3     2     1
  C     1.52963351  1  108.1650187  1  118.0878867  1     4     3     2
  C     1.52957038  1  108.2659440  1  120.7535522  1     4     3     5
  C     1.52934747  1  111.3017382  1  118.8381564  1     2     1     3
  O     1.20400253  1  121.1624426  1  179.8665211  1     3     2     4
  H     1.09955599  1  111.0491284  1  -58.1256167  1     1     2     3
  H     1.09530343  1  111.6954512  1  119.9194667  1     1     2     9
  H     1.09548896  1  111.2504183  1  120.4350213  1     1     2    10
  H     1.11498568  1  109.1838744  1  120.6081766  1     2     1     7
  H     1.11507660  1  110.7159971  1  119.6290500  1     4     3     6
  H     1.09539445  1  111.7043559  1  -61.6983227  1     5     4     3
  H     1.09972947  1  111.0246621  1  119.7575354  1     5     4    14
  H     1.09541459  1  111.3033180  1  119.7284429  1     5     4    15
  H     1.09971389  1  111.0301277  1  -58.0282226  1     6     4     3
  H     1.09534988  1  111.7052330  1  119.8557429  1     6     4    17
  H     1.09551955  1  111.2715133  1  120.4723661  1     6     4    18
  H     1.09539382  1  111.6857889  1  178.3821348  1     7     2     1
  H     1.09977333  1  111.0302583  1  119.7975033  1     7     2    20
  H     1.09543549  1  111.3059768  1  119.7207941  1     7     2    21