Accuracy

heptanal    801 Heptanal

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    #  Species Formula
   791 cis-2,3-Epoxybicyclo[2.2.1]heptaneC7H10O
   792 Norbornan-7-oneC7H10O
   793 1-Methoxy cyclohexeneC7H12O
   794 Bicyclo[2.2.1]heptan-7-olC7H12O
   795 cis-1,2-EpoxycycloheptaneC7H12O
   796 CycloheptanoneC7H12O
   797 2,4-Dimethyl 3-pentanoneC7H14O
   798 2-Methyl cis-cyclohexanolC7H14O
   799 3,3-Dimethyl-2-pentanoneC7H14O
   800 4-HeptanoneC7H14O
   801 Heptanal C7H14O
   802 t-Butyl ethyl ketoneC7H14O
   803 n-HeptanolC7H16O
   804 t-Butyl isopropyl etherC7H16O
   805 BenzofuranC8H6O
   806 1,3-Dihydro isobenzofuranC8H8O
   807 1-PhenylethenolC8H8O
   808 2,3-Dihydro-benzofuranC8H8O
   809 AcetophenoneC8H8O
   810 2,3-Dimethyl phenolC8H10O
   811 2,4-Dimethyl phenolC8H10O


ΔHf: -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