PM7 Accuracy

3-methyl-1,2-benzenediol   1128 3-Methyl-1,2-benzenediol

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    #  Species Formula
  1118 1,1-Diethoxy ethaneC6H14O2
  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-benzenediol C7H8O2
  1129 4-Methyl 1,2-BenzenediolC7H8O2
  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


DHf: -71.5 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-Methyl-1,2-benzenediol
 H=-71.53 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39370014  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.40273807  1  118.8441558  1    0.0000000  0     2     1     0
  C     1.38761087  1  120.8856091  1   -0.0022748  1     3     2     1
  C     1.39799928  1  120.5724721  1    0.0025251  1     4     3     2
  C     1.38922707  1  119.0154579  1    0.0181174  1     5     4     3
  C     1.48945015  1  121.7404470  1  179.9866313  1     2     1     3
  O     1.35854915  1  124.3826279  1 -179.9482798  1     1     2     3
  O     1.35784550  1  123.1204824  1 -179.9864180  1     6     5     4
  H     1.08772879  1  119.2263943  1 -179.9950667  1     3     2     4
  H     1.08852902  1  119.9975126  1 -179.9888960  1     4     3     5
  H     1.08519277  1  120.2627541  1  179.9992505  1     5     4     6
  H     1.10172059  1  111.1069504  1 -120.5493388  1     7     2     1
  H     1.10181729  1  111.0723791  1 -119.1241836  1     7     2    13
  H     1.09854536  1  113.7943918  1 -120.3623506  1     7     2    14
  H     0.99287529  1  111.1138996  1    0.0210683  1     8     1     2
  H     0.99021219  1  111.1562490  1    0.0045749  1     9     6     5