PM7 Accuracy

1,6-hexanediol   1121 1,6-Hexanediol

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    #  Species Formula
  1111 Hexanoic acidC6H12O2
  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-Hexanediol C6H14O2
  1122 2,3-Dimethyl-2,3-butanediolC6H14O2
  1123 DihydoxyphenylboraneH7BC6O2
  1124 3-(2-Furanyl)-2-propenalC7H6O2
  1125 Benzoic acidC7H6O2
  1126 Phenyl formateC7H6O2
  1127 TropoloneC7H6O2
  1128 3-Methyl-1,2-benzenediolC7H8O2
  1129 4-Methyl 1,2-BenzenediolC7H8O2
  1130 Ethyl 2-methylene-3-butenoateC7H10O2
  1131 Ethyl 2-pentynoateC7H10O2


DHf: -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