Accuracy

1-nonanol    866 1-Nonanol

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    #  Species Formula
   856 2,6,6-Trimethyl-2-cyclohexen-1-oneC9H14O
   857 Bicycle[3.3.1]nonan-9-one -check -3-oneC9H14O
   858 cis Octahydro-2H-inden-2-oneC9H14O
   859 trans Octahydro-2H-inden-2-oneC9H14O
   860 CyclononanoneC9H16O
   861 2,6-Dimethyl-4-heptanoneC9H18O
   862 2-NonanoneC9H18O
   863 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   864 5-NonanoneC9H18O
   865 Di-tert-butyl ketoneC9H18O
   866 1-Nonanol C9H20O
   867 Amyl-t-butyl etherC9H20O
   868 Butyl 1,1-dimethylpropyl etherC9H20O
   869 4-Phenyl-3-buten-2-oneC10H10O
   870 2-AdamantoneC10H14O
   871 2-Isopropyl-4-methylphenolC10H14O
   872 2-Isopropyl-5-methylphenolC10H14O
   873 2-Isopropyl-6-methylphenolC10H14O
   874 2-Methyl-5-isopropylphenolC10H14O
   875 3-Isopropyl-2-methylphenolC10H14O
   876 3-Methyl-2-isopropylphenolC10H14O


ΔHf: -89.8 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-Nonanol
 H=-89.76 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52900883 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53448797 +1  110.8962163 +1    0.0000000 +0     2     1     0
  C     1.53376561 +1  110.7536907 +1  179.9103094 +1     3     2     1
  C     1.53394633 +1  110.7109366 +1  179.9032017 +1     4     3     2
  C     1.53392714 +1  110.6459083 +1  179.9119753 +1     5     4     3
  C     1.53428635 +1  110.6853082 +1  179.9292915 +1     6     5     4
  C     1.53040054 +1  110.4871549 +1  179.9114493 +1     7     6     5
  C     1.53076755 +1  110.5283167 +1  179.9525470 +1     8     7     6
  O     1.42187508 +1  104.4885522 +1  179.8363409 +1     9     8     7
  H     1.09557976 +1  111.4485574 +1  -59.9953912 +1     1     2     3
  H     1.09557562 +1  111.4385988 +1  120.1360822 +1     1     2    11
  H     1.09555213 +1  111.2144554 +1  119.9229840 +1     1     2    12
  H     1.10628313 +1  109.9520408 +1  121.9619893 +1     2     1     3
  H     1.10636401 +1  109.9385120 +1  116.1426324 +1     2     1    14
  H     1.10573940 +1  109.9320385 +1  121.9710154 +1     3     2     4
  H     1.10584414 +1  109.9381606 +1  116.1079800 +1     3     2    16
  H     1.10594678 +1  110.0062448 +1  121.9189614 +1     4     3     5
  H     1.10605184 +1  109.9906141 +1  116.2469518 +1     4     3    18
  H     1.10581239 +1  109.9692589 +1  121.9129975 +1     5     4     6
  H     1.10592513 +1  109.9743658 +1  116.2269672 +1     5     4    20
  H     1.10615924 +1  110.0292972 +1  121.9220624 +1     6     5     7
  H     1.10626854 +1  110.0125007 +1  116.2476171 +1     6     5    22
  H     1.10633476 +1  109.8613422 +1  121.9067381 +1     7     6     8
  H     1.10642861 +1  109.8680590 +1  116.2376797 +1     7     6    24
  H     1.10738303 +1  110.9417893 +1  121.8001478 +1     8     7     9
  H     1.10747965 +1  110.9207437 +1  116.4789662 +1     8     7    26
  H     1.10379000 +1  112.1282290 +1  117.8054557 +1     9     8    10
  H     1.10364870 +1  112.1553178 +1  124.3553973 +1     9     8    28
  H     0.97450613 +1  110.4565996 +1  179.9154301 +1    10     9     8