Accuracy

n-heptanol    803 n-Heptanol

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    #  Species Formula
   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 HeptanalC7H14O
   802 t-Butyl ethyl ketoneC7H14O
   803 n-Heptanol C7H16O
   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
   812 2,5-Dimethyl phenolC8H10O
   813 2,6-Dimethyl phenolC8H10O


ΔHf: -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