Accuracy

hexanoic acid   1107 Hexanoic acid

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    #  Species Formula
  1097 1,4-CyclohexanedioneC6H8O2
  1098 2,4-HexanedioneC6H10O2
  1099 2-OxepanoneC6H10O2
  1100 3-Methyl-2,4-pentandioneC6H10O2
  1101 Ethyl-(E)-2-butenoateC6H10O2
  1102 1,1-Dimethoxy-2-buteneC6H12O2
  1103 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1104 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1105 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1106 Ethyl butanoateC6H12O2
  1107 Hexanoic acid C6H12O2
  1108 Methyl 2-methylbutanoateC6H12O2
  1109 Methyl 2,2-dimethyl-propanoateC6H12O2
  1110 Methyl 3-methylbutanoateC6H12O2
  1111 Methyl pentanoateC6H12O2
  1112 t-Butyl acetateC6H12O2
  1113 trans 4,5-Dimethyl-1,3-dioxaneC6H12O2
  1114 1,1-Diethoxy ethaneC6H14O2
  1115 1,1-Dimethoxy-butaneC6H14O2
  1116 1,2-Diethoxy ethaneC6H14O2
  1117 1,6-HexanediolC6H14O2


ΔHf: -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