Accuracy

1,6-hexanediol   1117 1,6-Hexanediol

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    #  Species Formula
  1107 Hexanoic acidC6H12O2
  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-Hexanediol C6H14O2
  1118 2,3-Dimethyl-2,3-butanediolC6H14O2
  1119 DihydoxyphenylboraneH7BC6O2
  1120 3-(2-Furanyl)-2-propenalC7H6O2
  1121 Benzoic acidC7H6O2
  1122 Phenyl formateC7H6O2
  1123 TropoloneC7H6O2
  1124 3-Methyl-1,2-benzenediolC7H8O2
  1125 4-Methyl 1,2-BenzenediolC7H8O2
  1126 Ethyl 2-methylene-3-butenoateC7H10O2
  1127 Ethyl 2-pentynoateC7H10O2


ΔHf: -109.8 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
1,6-Hexanediol
 H=-109.8 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.42132819 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53098770 +1  104.5825468 +1    0.0000000 +0     2     1     0
  C     1.52999624 +1  110.5247642 +1  179.8711975 +1     3     2     1
  C     1.53454054 +1  110.5149644 +1  179.9639320 +1     4     3     2
  C     1.53022081 +1  110.4889313 +1  179.9075239 +1     5     4     3
  C     1.53066633 +1  110.5483857 +1  179.9719776 +1     6     5     4
  O     1.42196227 +1  104.4512625 +1  179.9007385 +1     7     6     5
  H     0.97449825 +1  110.4370483 +1 -179.9904804 +1     1     2     3
  H     1.10389606 +1  108.9727676 +1  120.0311149 +1     2     1     3
  H     1.10389419 +1  108.9553663 +1  119.9371273 +1     2     1    10
  H     1.10740267 +1  109.4659849 +1 -122.6624740 +1     3     2     4
  H     1.10747410 +1  109.4510789 +1 -114.7440508 +1     3     2    12
  H     1.10673414 +1  110.2339437 +1  121.7273401 +1     4     3     5
  H     1.10678394 +1  110.2200536 +1  116.6149216 +1     4     3    14
  H     1.10665088 +1  109.8847812 +1 -121.9245422 +1     5     4     6
  H     1.10671651 +1  109.8656921 +1 -116.2108886 +1     5     4    16
  H     1.10739320 +1  110.9888793 +1  121.7597941 +1     6     5     7
  H     1.10750313 +1  110.9691603 +1  116.5378211 +1     6     5    18
  H     1.10376401 +1  112.1486848 +1 -117.8148016 +1     7     6     8
  H     1.10359883 +1  112.1593884 +1 -124.3824050 +1     7     6    20
  H     0.97443962 +1  110.4589169 +1 -179.9491239 +1     8     7     6