PM7 Accuracy

4-heptanone    803 4-Heptanone

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    #  Species Formula
   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-pentanoneC7H14O
   803 4-Heptanone C7H14O
   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
   813 2,3-Dimethyl phenolC8H10O


DHf: -71.3 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
4-Heptanone
 H=-71.3 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.20477562  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.50947884  1  122.0629209  1    0.0000000  0     2     1     0
  C     1.53230564  1  110.9898860  1    0.1095366  1     3     2     1
  C     1.52656167  1  111.1185271  1 -179.9583709  1     4     3     2
  C     1.50950238  1  122.0514275  1 -179.9695386  1     2     1     3
  C     1.53227463  1  110.9993980  1   -0.2871666  1     6     2     1
  C     1.52653812  1  111.1226069  1  179.9805981  1     7     6     2
  H     1.10792889  1  109.8867522  1  122.1704770  1     3     2     4
  H     1.10811608  1  109.8304952  1  115.7765421  1     3     2     9
  H     1.10857038  1  109.8204486  1  122.6130043  1     4     3     5
  H     1.10862430  1  109.8272820  1  114.8267608  1     4     3    11
  H     1.09542496  1  111.6635258  1  -60.1726982  1     5     4     3
  H     1.09543205  1  111.6520460  1  120.6084637  1     5     4    13
  H     1.09661968  1  111.0000065  1  119.6813108  1     5     4    14
  H     1.10796765  1  109.8543310  1  122.1345425  1     6     2     7
  H     1.10808558  1  109.8599931  1  115.7713778  1     6     2    16
  H     1.10857305  1  109.8270259  1  122.6306660  1     7     6     8
  H     1.10865192  1  109.8199777  1  114.8233250  1     7     6    18
  H     1.09541719  1  111.6515008  1  -60.3859098  1     8     7     6
  H     1.09544976  1  111.6595060  1  120.5972773  1     8     7    20
  H     1.09657924  1  111.0128604  1  119.6948124  1     8     7    21