Accuracy

1,4-naphthalenediol   1168 1,4-Naphthalenediol

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    #  Species Formula
  1158 2,5-Dimethylbenzoic acidC9H10O2
  1159 2,6-Dimethylbenzoic acidC9H10O2
  1160 2-Ethylbenzoic acidC9H10O2
  1161 3,4-Dimethylbenzoic acidC9H10O2
  1162 3,5-Dimethylbenzoic acidC9H10O2
  1163 3-Ethylbenzoic acidC9H10O2
  1164 4-Ethylbenzoic acidC9H10O2
  1165 Methyl 4-methylbenzoateC9H10O2
  1166 1,2-NaphthalenediolC10H8O2
  1167 1,3-NaphthalenediolC10H8O2
  1168 1,4-Naphthalenediol C10H8O2
  1169 2,3-NaphthalenediolC10H8O2
  1170 1-Phenyl-1,3-butanedioneC10H10O2
  1171 2,3,4-Trimethylbenzoic acidC10H12O2
  1172 2,3,5-Trimethylbenzoic acidC10H12O2
  1173 2,3,6-Trimethylbenzoic acidC10H12O2
  1174 2,4,5-Trimethylbenzoic acidC10H12O2
  1175 2,4,6-Trimethylbenzoic acidC10H12O2
  1176 2-Isopropyl benzoic acidC10H12O2
  1177 2-Methyl-2-phenyl-1,3-dioxolaneC10H12O2
  1178 3,4,5-Trimethylbenzoic acidC10H12O2


ΔHf: -47.1 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
1,4-Naphthalenediol
 H=-47.08 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.37436028 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.41454218 +1  120.4164662 +1    0.0000000 +0     2     1     0
  C     1.37464289 +1  120.4573115 +1   -0.0253694 +1     3     2     1
  C     1.41587356 +1  119.9724428 +1    0.0119109 +1     4     3     2
  C     1.40990866 +1  119.5777342 +1    0.0188524 +1     5     4     3
  C     1.43158220 +1  117.9462019 +1  179.9793152 +1     6     5     4
  C     1.37184497 +1  122.9641687 +1    0.0135676 +1     7     6     5
  C     1.41699713 +1  119.0847878 +1   -0.0001315 +1     8     7     6
  C     1.37182917 +1  119.1245139 +1   -0.0092463 +1     9     8     7
  H     1.08481216 +1  121.7962352 +1  179.9991775 +1     8     7     9
  H     1.08488386 +1  119.0918491 +1  179.9971886 +1     9     8    10
  H     1.09111059 +1  121.3085164 +1 -179.9848611 +1     1     2     3
  H     1.08860935 +1  120.5778284 +1  179.9898408 +1     2     1     3
  H     1.08868787 +1  118.9668247 +1 -179.9936000 +1     3     2     4
  H     1.09110800 +1  121.3257151 +1 -179.9964982 +1     4     3     5
  O     1.36142158 +1  113.8906615 +1  179.9990888 +1     7     6     8
  O     1.36153797 +1  123.1405951 +1  179.9960604 +1    10     9     8
  H     0.98755735 +1  111.7721788 +1 -179.9998727 +1    17     7     6
  H     0.98758067 +1  111.7587682 +1    0.0103028 +1    18    10     9