Accuracy

methyl 4-methylbenzoate   1165 Methyl 4-methylbenzoate

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    #  Species Formula
  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
  1162 3,5-Dimethylbenzoic acidC9H10O2
  1163 3-Ethylbenzoic acidC9H10O2
  1164 4-Ethylbenzoic acidC9H10O2
  1165 Methyl 4-methylbenzoate C9H10O2
  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
  1172 2,3,5-Trimethylbenzoic acidC10H12O2
  1173 2,3,6-Trimethylbenzoic acidC10H12O2
  1174 2,4,5-Trimethylbenzoic acidC10H12O2
  1175 2,4,6-Trimethylbenzoic acidC10H12O2


ΔHf: -74.7 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
Methyl 4-methylbenzoate
 H=-74.71 HR=NIST
  C     0.00866207 +1  -0.00757636 +1   0.03026732 +1
  C     1.40417759 +1   0.00551087 +1   0.00871919 +1
  C     2.08351817 +1   1.22018221 +1   0.00344656 +1
  C     1.37161771 +1   2.42287587 +1   0.02007320 +1
  C    -0.02757884 +1   2.40420940 +1   0.04202318 +1
  C    -0.70852974 +1   1.19278428 +1   0.04722534 +1
  C    -0.75293189 +1  -1.26561761 +1   0.03605087 +1
  O     0.08307798 +1  -2.34020490 +1   0.02267697 +1
  O    -1.95224554 +1  -1.39235896 +1   0.05023655 +1
  C     2.09119129 +1   3.72745027 +1   0.01376263 +1
  C    -0.54628388 +1  -3.61663734 +1   0.02599573 +1
  H     1.96276885 +1  -0.93350775 +1  -0.00428001 +1
  H     3.17091170 +1   1.22975228 +1  -0.01347848 +1
  H    -0.58259318 +1   3.33984667 +1   0.05513533 +1
  H    -1.80205032 +1   1.16887651 +1   0.06412998 +1
  H     1.81723343 +1   4.33195744 +1  -0.86416501 +1
  H     3.18359054 +1   3.61501801 +1  -0.00427978 +1
  H     1.84591836 +1   4.32476796 +1   0.90533281 +1
  H    -1.16727287 +1  -3.73448725 +1  -0.86887802 +1
  H     0.30446453 +1  -4.30789870 +1   0.01806882 +1
  H    -1.15347486 +1  -3.73777168 +1   0.92934585 +1