Accuracy

m-methylbenzoic acid   1151 m-Methylbenzoic acid

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    #  Species Formula
  1141 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxaneC7H14O2
  1142 1,1-DimethoxycyclopentaneC7H14O2
  1143 1,1-Dimethylpropyl acetateC7H14O2
  1144 Ethyl 2-methylbutanoateC7H14O2
  1145 Ethyl 3-methylbutanoateC7H14O2
  1146 Ethyl pentanoateC7H14O2
  1147 Methyl 3,3-dimethylbutanoateC7H14O2
  1148 Methyl hexanoateC7H14O2
  1149 1,3-DiethoxypropaneC7H16O2
  1150 1,7-HeptanediolC7H16O2
  1151 m-Methylbenzoic acid C8H8O2
  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 acidC9H10O2


ΔHf: -78.4 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
m-Methylbenzoic acid
 H=-78.37 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39677190 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39245827 +1  119.3912319 +1    0.0000000 +0     2     1     0
  C     1.39290396 +1  120.0995063 +1    0.0223489 +1     3     2     1
  C     1.39858671 +1  120.4673991 +1   -0.0025007 +1     4     3     2
  C     1.39503737 +1  120.8002313 +1   -0.0151805 +1     1     2     3
  C     1.47014812 +1  117.8574940 +1  179.9833960 +1     1     2     3
  O     1.36158054 +1  111.9119943 +1 -176.8568662 +1     7     1     2
  O     1.20527115 +1  128.1121138 +1    3.0865622 +1     7     1     2
  C     1.49005677 +1  119.8508273 +1 -179.9516623 +1     5     4     3
  H     1.09277879 +1  119.9408687 +1  179.9321547 +1     2     1     6
  H     1.08884390 +1  119.9090249 +1 -179.9877866 +1     3     2     1
  H     1.08911709 +1  119.8445685 +1  179.9957038 +1     4     3     2
  H     1.09218586 +1  120.0422076 +1  179.9410859 +1     6     1     2
  H     0.98965029 +1  112.9620686 +1  179.9903243 +1     8     7     1
  H     1.10029136 +1  111.4782418 +1  -58.1270312 +1    10     5     4
  H     1.09894592 +1  112.8429043 +1 -178.3513120 +1    10     5     4
  H     1.10049313 +1  111.3511290 +1   61.5120895 +1    10     5     4