PM7 Accuracy

hexanoic acid   1111 Hexanoic acid

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    #  Species Formula
  1101 1,4-CyclohexanedioneC6H8O2
  1102 2,4-HexanedioneC6H10O2
  1103 2-OxepanoneC6H10O2
  1104 3-Methyl-2,4-pentandioneC6H10O2
  1105 Ethyl-(E)-2-butenoateC6H10O2
  1106 1,1-Dimethoxy-2-buteneC6H12O2
  1107 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1108 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1109 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1110 Ethyl butanoateC6H12O2
  1111 Hexanoic acid C6H12O2
  1112 Methyl 2-methylbutanoateC6H12O2
  1113 Methyl 2,2-dimethyl-propanoateC6H12O2
  1114 Methyl 3-methylbutanoateC6H12O2
  1115 Methyl pentanoateC6H12O2
  1116 t-Butyl acetateC6H12O2
  1117 trans 4,5-Dimethyl-1,3-dioxaneC6H12O2
  1118 1,1-Diethoxy ethaneC6H14O2
  1119 1,1-Dimethoxy-butaneC6H14O2
  1120 1,2-Diethoxy ethaneC6H14O2
  1121 1,6-HexanediolC6H14O2


DHf: -122.5 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
Hexanoic acid
 H=-122.5 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52859811  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53484956  1  110.9437874  1    0.0000000  0     2     1     0
  C     1.53226730  1  110.4309839  1  179.8693548  1     3     2     1
  C     1.53128335  1  110.6862202  1  179.9890977  1     4     3     2
  C     1.49380950  1  110.1627694  1  179.8853785  1     5     4     3
  O     1.36263719  1  109.8416215  1 -179.8850906  1     6     5     4
  O     1.20162092  1  129.7402499  1  179.9870407  1     6     5     7
  H     1.09552855  1  111.5368262  1   60.2277863  1     1     2     3
  H     1.09555358  1  111.5452336  1 -120.2744796  1     1     2     9
  H     1.09597944  1  111.1999579  1 -119.8587405  1     1     2    10
  H     1.10678096  1  109.8936015  1 -122.0244506  1     2     1     3
  H     1.10684056  1  109.8970525  1 -115.9979330  1     2     1    12
  H     1.10607480  1  109.8207201  1  122.0084722  1     3     2     4
  H     1.10614631  1  109.8256209  1  116.0525075  1     3     2    14
  H     1.10868719  1  110.3169459  1 -122.1803441  1     4     3     5
  H     1.10866768  1  110.3426969  1 -115.6353189  1     4     3    16
  H     1.11224647  1  110.8749956  1  122.0383124  1     5     4     6
  H     1.11234315  1  110.8765514  1  116.0585144  1     5     4    18
  H     0.98759345  1  113.7198009  1 -179.9994033  1     7     6     5