Accuracy

4-ethylbenzoic acid   1164 4-Ethylbenzoic acid

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    #  Species Formula
  1154 p-Methylbenzoic acidC8H8O2
  1155 1,3-Dioxolane-2-phenylC9H10O2
  1156 2,3-Dimethylbenzoic acidC9H10O2
  1157 2,4-Dimethylbenzoic acidC9H10O2
  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 acid C9H10O2
  1165 Methyl 4-methylbenzoateC9H10O2
  1166 1,2-NaphthalenediolC10H8O2
  1167 1,3-NaphthalenediolC10H8O2
  1168 1,4-NaphthalenediolC10H8O2
  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


ΔHf: -85.0 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
4-Ethylbenzoic acid
 H=-84.99 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39641311 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39124901 +1  119.6711514 +1    0.0000000 +0     2     1     0
  C     1.39792005 +1  120.1699342 +1   -0.0805014 +1     3     2     1
  C     1.39853329 +1  119.9256427 +1    0.0177133 +1     4     3     2
  C     1.38996974 +1  120.0801194 +1    0.0591429 +1     5     4     3
  C     1.46691436 +1  121.6351681 +1 -179.8438557 +1     1     2     3
  O     1.36238264 +1  111.9145948 +1   -0.7178676 +1     7     1     2
  O     1.20543034 +1  128.1824906 +1 -179.9859916 +1     7     1     8
  C     1.49837847 +1  120.0409811 +1 -179.2251382 +1     4     3     5
  C     1.53045274 +1  109.7978649 +1   89.5922176 +1    10     4     3
  H     1.09317802 +1  120.0974250 +1  179.9593480 +1     2     1     3
  H     1.08793131 +1  119.8846167 +1 -179.8267336 +1     3     2     4
  H     1.08814660 +1  119.9548762 +1 -179.9097458 +1     5     4     6
  H     1.09391207 +1  120.5198224 +1  179.8761529 +1     6     5     4
  H     0.98925588 +1  112.9137674 +1  179.9568930 +1     8     7     1
  H     1.10943557 +1  110.9349537 +1  121.8757768 +1    10     4    11
  H     1.10947242 +1  110.9243756 +1  116.3088565 +1    10     4    17
  H     1.09572477 +1  111.2663201 +1 -179.9005819 +1    11    10     4
  H     1.09685913 +1  111.3996092 +1 -120.1070880 +1    11    10    19
  H     1.09676975 +1  111.4125952 +1 -119.7535582 +1    11    10    20