PM7 Accuracy

3,4-dimethylbenzoic acid   1165 3,4-Dimethylbenzoic acid

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    #  Species Formula
  1155 m-Methylbenzoic acidC8H8O2
  1156 Methyl benzoateC8H8O2
  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 acid C9H10O2
  1166 3,5-Dimethylbenzoic acidC9H10O2
  1167 3-Ethylbenzoic acidC9H10O2
  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


DHf: -86.6 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
3,4-Dimethylbenzoic acid
 H=-86.62 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39472804  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39154792  1  119.4376948  1    0.0000000  0     2     1     0
  C     1.39727728  1  120.5957960  1   -0.0943504  1     3     2     1
  C     1.40477610  1  119.8377334  1   -0.0892806  1     4     3     2
  C     1.39730663  1  120.4207107  1    0.1694824  1     1     2     3
  C     1.46716108  1  121.6674974  1 -179.8628388  1     1     2     3
  O     1.36240651  1  111.9369559  1    0.1337911  1     7     1     2
  O     1.20568571  1  128.2133960  1 -179.8712543  1     7     1     2
  C     1.49051408  1  120.9317520  1 -179.6383107  1     5     4     3
  C     1.49015624  1  119.5689392  1 -179.7749889  1     4     3     2
  H     1.09250721  1  120.2314230  1 -179.8805451  1     2     1     6
  H     1.08838121  1  119.5246953  1  179.9504788  1     3     2     1
  H     1.09378145  1  119.3972202  1  179.9081255  1     6     1     2
  H     0.98877637  1  112.9547586  1  179.9768084  1     8     7     1
  H     1.10056183  1  111.2952727  1   60.3747387  1    10     5     4
  H     1.10011203  1  111.5728993  1  -59.3827791  1    10     5     4
  H     1.09912628  1  112.7644275  1 -179.5880672  1    10     5     4
  H     1.10128939  1  111.1265912  1  116.7896366  1    11     4     3
  H     1.09827756  1  112.9747334  1   -3.4003103  1    11     4     3
  H     1.10062755  1  111.5651661  1 -123.8388099  1    11     4     3