PM7 Accuracy

4-ethylbenzoic acid   1168 4-Ethylbenzoic acid

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    #  Species Formula
  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 acidC9H10O2
  1168 4-Ethylbenzoic acid C9H10O2
  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
  1178 2,4,5-Trimethylbenzoic acidC10H12O2


DHf: -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