Accuracy

1-octanol    841 1-Octanol

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    #  Species Formula
   831 8-Oxatricyclo[3,2,1,0(1,5)]octaneC8H14O
   832 Bicyclo(2.2.2)octan-2-olC8H14O
   833 cis-1,2-EpoxycyclooctaneC8H14O
   834 CyclooctanoneC8H14O
   835 2,2,4-Trimethyl-3-pentanoneC8H16O
   836 2-OctanoneC8H16O
   837 3,3,4-Trimethyl pentan-2-oneC8H16O
   838 3-OctanoneC8H16O
   839 4-OctanoneC8H16O
   840 OctanalC8H16O
   841 1-Octanol C8H18O
   842 1-Tert-butoxybutaneC8H18O
   843 2-(1,1-Dimethylethoxy)-butaneC8H18O
   844 Di-n-butyl etherC8H18O
   845 Di-sec-butyl etherC8H18O
   846 sec-Butyl-tert-butyl etherC8H18O
   847 tert-Butyl etherC8H18O
   848 tert-Butyl isobutyl etherC8H18O
   849 3,4-Dihydro-1H-2-benzopyranC9H10O
   850 3,4-Dihydro-2H-1-benzopyranC9H10O
   851 Benzyl methyl ketoneC9H10O


ΔHf: -85.3 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
1-Octanol
 H=-85.3 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.42128984 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53112665 +1  104.6613484 +1    0.0000000 +0     2     1     0
  C     1.52988673 +1  110.5882725 +1  179.9973954 +1     3     2     1
  C     1.53411666 +1  110.5782998 +1 -179.9941613 +1     4     3     2
  C     1.53359573 +1  110.7234451 +1  179.9597286 +1     5     4     3
  C     1.53354786 +1  110.7336754 +1 -179.9893682 +1     6     5     4
  C     1.53428850 +1  110.8262418 +1  179.9390166 +1     7     6     5
  C     1.52837989 +1  110.9325248 +1 -179.9937742 +1     8     7     6
  H     0.97482687 +1  110.3480052 +1 -179.9782602 +1     1     2     3
  H     1.10375441 +1  108.9159330 +1  120.0700259 +1     2     1     3
  H     1.10388343 +1  108.8860591 +1  119.8962952 +1     2     1    11
  H     1.10768093 +1  109.4622976 +1  122.6757657 +1     3     2     4
  H     1.10775146 +1  109.4747383 +1  114.6965052 +1     3     2    13
  H     1.10656855 +1  110.1696350 +1  121.7572151 +1     4     3     5
  H     1.10659348 +1  110.1650828 +1  116.5620135 +1     4     3    15
  H     1.10636964 +1  109.9852288 +1  121.9504318 +1     5     4     6
  H     1.10643914 +1  109.9901921 +1  116.1605752 +1     5     4    17
  H     1.10601840 +1  110.0163059 +1  121.9205487 +1     6     5     7
  H     1.10606405 +1  110.0079216 +1  116.2392334 +1     6     5    19
  H     1.10605108 +1  110.0415512 +1  121.9304015 +1     7     6     8
  H     1.10610818 +1  110.0491892 +1  116.1914608 +1     7     6    21
  H     1.10643158 +1  109.9390196 +1  121.9822908 +1     8     7     9
  H     1.10643411 +1  109.9393625 +1  116.1305907 +1     8     7    23
  H     1.09569706 +1  111.4544177 +1  -60.1859592 +1     9     8     7
  H     1.09571474 +1  111.4616311 +1  120.1282475 +1     9     8    25
  H     1.09565529 +1  111.2183525 +1  119.9389152 +1     9     8    26