PM7 Accuracy

3-ethylbenzoic acid   1167 3-Ethylbenzoic acid

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    #  Species Formula
  1157 o-Methylbenzoic acidC8H8O2
  1158 p-Methylbenzoic acidC8H8O2
  1159 1,3-Dioxolane-2-phenylC9H10O2
  1160 2,3-Dimethylbenzoic acidC9H10O2
  1161 2,4-Dimethylbenzoic acidC9H10O2
  1162 2,5-Dimethylbenzoic acidC9H10O2
  1163 2,6-Dimethylbenzoic acidC9H10O2
  1164 2-Ethylbenzoic acidC9H10O2
  1165 3,4-Dimethylbenzoic acidC9H10O2
  1166 3,5-Dimethylbenzoic acidC9H10O2
  1167 3-Ethylbenzoic acid C9H10O2
  1168 4-Ethylbenzoic acidC9H10O2
  1169 Methyl 4-methylbenzoateC9H10O2
  1170 1,2-NaphthalenediolC10H8O2
  1171 1,3-NaphthalenediolC10H8O2
  1172 1,4-NaphthalenediolC10H8O2
  1173 2,3-NaphthalenediolC10H8O2
  1174 1-Phenyl-1,3-butanedioneC10H10O2
  1175 2,3,4-Trimethylbenzoic acidC10H12O2
  1176 2,3,5-Trimethylbenzoic acidC10H12O2
  1177 2,3,6-Trimethylbenzoic acidC10H12O2


DHf: -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