PM7 Accuracy

4-methyl 1,2-benzenediol   1129 4-Methyl 1,2-Benzenediol

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    #  Species Formula
  1119 1,1-Dimethoxy-butaneC6H14O2
  1120 1,2-Diethoxy ethaneC6H14O2
  1121 1,6-HexanediolC6H14O2
  1122 2,3-Dimethyl-2,3-butanediolC6H14O2
  1123 DihydoxyphenylboraneH7BC6O2
  1124 3-(2-Furanyl)-2-propenalC7H6O2
  1125 Benzoic acidC7H6O2
  1126 Phenyl formateC7H6O2
  1127 TropoloneC7H6O2
  1128 3-Methyl-1,2-benzenediolC7H8O2
  1129 4-Methyl 1,2-Benzenediol C7H8O2
  1130 Ethyl 2-methylene-3-butenoateC7H10O2
  1131 Ethyl 2-pentynoateC7H10O2
  1132 Ethyl 3-pentynoateC7H10O2
  1133 Ethyl 4-pentynoateC7H10O2
  1134 3,5-HeptanedioneC7H12O2
  1135 3-Ethyl-2,4-pentanedioneC7H12O2
  1136 5-Methyl-2,4-hexanedioneC7H12O2
  1137 Butyl 2-propenoateC7H12O2
  1138 Ethyl (Z)-2-pentenoateC7H12O2
  1139 Ethyl (Z)-3-pentenoateC7H12O2


DHf: -71.3 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-Methyl 1,2-Benzenediol
 H=-71.32 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.38770181  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39870357  1  119.5396269  1    0.0000000  0     2     1     0
  C     1.39127098  1  120.6481859  1    0.0221265  1     3     2     1
  C     1.40297378  1  120.0287329  1    0.0413474  1     4     3     2
  C     1.38784338  1  119.5334555  1   -0.0369785  1     5     4     3
  H     1.08638029  1  120.5296451  1 -179.9850477  1     2     1     3
  O     1.35922496  1  123.6186066  1  179.9670310  1     1     2     3
  O     1.35712871  1  123.2701936  1  179.9669021  1     6     5     4
  H     1.08755276  1  119.1308415  1 -179.9907983  1     3     2     4
  C     1.49113080  1  120.8348882  1 -179.9748038  1     4     3     5
  H     1.08540741  1  119.9380909  1  179.9962779  1     5     4     6
  H     0.98987012  1  110.9920799  1   -0.0116462  1     8     1     2
  H     0.99030467  1  111.2074063  1   -0.0218111  1     9     6     5
  H     1.10013110  1  111.2883954  1 -120.4748780  1    11     4     3
  H     1.10014890  1  111.2600131  1 -119.5754688  1    11     4    15
  H     1.09798821  1  112.7636744  1 -120.2061952  1    11     4    16