Accuracy

3,4-dimethylbenzoic acid   1161 3,4-Dimethylbenzoic acid

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    #  Species Formula
  1151 m-Methylbenzoic acidC8H8O2
  1152 Methyl benzoateC8H8O2
  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 acid C9H10O2
  1162 3,5-Dimethylbenzoic acidC9H10O2
  1163 3-Ethylbenzoic acidC9H10O2
  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


ΔHf: -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