Accuracy

3-ethylbenzoic acid   1163 3-Ethylbenzoic acid

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    #  Species Formula
  1153 o-Methylbenzoic acidC8H8O2
  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 acid C9H10O2
  1164 4-Ethylbenzoic acidC9H10O2
  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


ΔHf: -82.9 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
3-Ethylbenzoic acid
 H=-82.89 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39446596 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39620720 +1  119.6541248 +1    0.0000000 +0     2     1     0
  C     1.39701768 +1  119.6463596 +1   -0.1088233 +1     3     2     1
  C     1.39377102 +1  120.4500734 +1    0.1379327 +1     4     3     2
  C     1.39183377 +1  120.0807313 +1   -0.0378078 +1     5     4     3
  C     1.46994267 +1  121.4263332 +1 -179.8192361 +1     1     2     3
  O     1.36154718 +1  111.9285227 +1   -3.6030952 +1     7     1     2
  O     1.20514383 +1  128.0761547 +1 -179.8538089 +1     7     1     8
  C     1.49805640 +1  120.0555984 +1 -179.0829703 +1     3     2     4
  C     1.53071804 +1  109.9755794 +1   90.5562517 +1    10     3     2
  H     1.09241895 +1  120.1560831 +1 -179.8657932 +1     2     1     3
  H     1.08936469 +1  119.7495433 +1 -179.9156761 +1     4     3     5
  H     1.08879896 +1  119.9615763 +1  179.9627906 +1     5     4     6
  H     1.09289544 +1  120.6631423 +1  179.8149511 +1     6     5     4
  H     0.98952232 +1  113.0058997 +1 -179.9886645 +1     8     7     1
  H     1.10900492 +1  110.8869884 +1  121.9954824 +1    10     3    11
  H     1.10979559 +1  110.8757269 +1  116.2097757 +1    10     3    17
  H     1.09542910 +1  111.3104412 +1  179.7030678 +1    11    10     3
  H     1.09624888 +1  111.4228332 +1 -120.2198209 +1    11    10    19
  H     1.09700023 +1  111.2958103 +1 -119.6768561 +1    11    10    20