PM7 Accuracy

n-heptanol    806 n-Heptanol

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    #  Species Formula
   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 HeptanalC7H14O
   805 t-Butyl ethyl ketoneC7H14O
   806 n-Heptanol C7H16O
   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
   815 2,5-Dimethyl phenolC8H10O
   816 2,6-Dimethyl phenolC8H10O


DHf: -81.2 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
n-Heptanol
 H=-81.2 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.42133802  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53112001  1  104.6483573  1    0.0000000  0     2     1     0
  C     1.52990511  1  110.5943321  1 -179.9590755  1     3     2     1
  C     1.53407429  1  110.5806520  1 -179.9470469  1     4     3     2
  C     1.53344558  1  110.7351984  1 -179.9768092  1     5     4     3
  C     1.53433103  1  110.8105992  1 -179.9272214  1     6     5     4
  C     1.52828912  1  110.9415142  1 -179.9581616  1     7     6     5
  H     0.97480910  1  110.3460274  1 -179.9824191  1     1     2     3
  H     1.10375323  1  108.9142997  1  120.0712984  1     2     1     3
  H     1.10387129  1  108.8850938  1  119.8981957  1     2     1    10
  H     1.10767892  1  109.4625438  1  122.6740674  1     3     2     4
  H     1.10775854  1  109.4735333  1  114.7001028  1     3     2    12
  H     1.10656612  1  110.1780458  1  121.7604402  1     4     3     5
  H     1.10661856  1  110.1678216  1  116.5595140  1     4     3    14
  H     1.10635193  1  109.9712517  1  121.9529225  1     5     4     6
  H     1.10643324  1  109.9738155  1  116.1435459  1     5     4    16
  H     1.10592743  1  110.0819649  1  121.9195270  1     6     5     7
  H     1.10596982  1  110.0694938  1  116.2379697  1     6     5    18
  H     1.10656046  1  109.9317749  1  121.9672873  1     7     6     8
  H     1.10657358  1  109.9461322  1  116.1170444  1     7     6    20
  H     1.09563138  1  111.4797289  1  -59.9820453  1     8     7     6
  H     1.09562964  1  111.4686038  1  120.1639217  1     8     7    22
  H     1.09578570  1  111.2066374  1  119.9110796  1     8     7    23