PM7 Accuracy

1-octanol    844 1-Octanol

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    #  Species Formula
   834 8-Oxatricyclo[3,2,1,0(1,5)]octaneC8H14O
   835 Bicyclo(2.2.2)octan-2-olC8H14O
   836 cis-1,2-EpoxycyclooctaneC8H14O
   837 CyclooctanoneC8H14O
   838 2,2,4-Trimethyl-3-pentanoneC8H16O
   839 2-OctanoneC8H16O
   840 3,3,4-Trimethyl pentan-2-oneC8H16O
   841 3-OctanoneC8H16O
   842 4-OctanoneC8H16O
   843 OctanalC8H16O
   844 1-Octanol C8H18O
   845 1-Tert-butoxybutaneC8H18O
   846 2-(1,1-Dimethylethoxy)-butaneC8H18O
   847 Di-n-butyl etherC8H18O
   848 Di-sec-butyl etherC8H18O
   849 sec-Butyl-tert-butyl etherC8H18O
   850 tert-Butyl etherC8H18O
   851 tert-Butyl isobutyl etherC8H18O
   852 3,4-Dihydro-1H-2-benzopyranC9H10O
   853 3,4-Dihydro-2H-1-benzopyranC9H10O
   854 Benzyl methyl ketoneC9H10O


DHf: -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