PM7 Accuracy

heptanal    804 Heptanal

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    #  Species Formula
   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-HeptanoneC7H14O
   804 Heptanal C7H14O
   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
   814 2,4-Dimethyl phenolC8H10O


DHf: -63.1 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
Heptanal
 H=-63.1 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52885459  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53436000  1  110.8295138  1    0.0000000  0     2     1     0
  C     1.53383891  1  110.7887914  1 -179.9781234  1     3     2     1
  C     1.53455466  1  110.5866306  1 -179.8669875  1     4     3     2
  C     1.52885757  1  110.6353035  1 -179.9721552  1     5     4     3
  C     1.50372586  1  112.0835646  1 -179.8797637  1     6     5     4
  O     1.20642057  1  121.4951279  1  179.9205398  1     7     6     5
  H     1.09564138  1  111.4929982  1  -59.9856889  1     1     2     3
  H     1.09564006  1  111.4817714  1  120.2098895  1     1     2     9
  H     1.09588436  1  111.1901290  1  119.8849541  1     1     2    10
  H     1.10644404  1  109.9361771  1  121.9871772  1     2     1     3
  H     1.10649303  1  109.9244696  1  116.1089015  1     2     1    12
  H     1.10599144  1  109.8528259  1  122.0207162  1     3     2     4
  H     1.10606516  1  109.8552191  1  116.0062472  1     3     2    14
  H     1.10627698  1  109.9416545  1  121.9544430  1     4     3     5
  H     1.10632057  1  109.9300313  1  116.1694157  1     4     3    16
  H     1.10722796  1  109.6872680  1  122.0078838  1     5     4     6
  H     1.10725633  1  109.7019291  1  116.0316044  1     5     4    18
  H     1.11112875  1  110.7370087  1  122.5345855  1     6     5     7
  H     1.11124546  1  110.7063679  1  115.0454970  1     6     5    20
  H     1.09708237  1  117.9768694  1  179.9935222  1     7     6     8