PM7 Accuracy

3,5-heptanedione   1134 3,5-Heptanedione

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    #  Species Formula
  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-BenzenediolC7H8O2
  1130 Ethyl 2-methylene-3-butenoateC7H10O2
  1131 Ethyl 2-pentynoateC7H10O2
  1132 Ethyl 3-pentynoateC7H10O2
  1133 Ethyl 4-pentynoateC7H10O2
  1134 3,5-Heptanedione C7H12O2
  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
  1140 Ethyl 4-pentenoateC7H12O2
  1141 Ethyl trans-2-pentenoateC7H12O2
  1142 HeptanolactoneC7H12O2
  1143 Isopropyl 2-butenoateC7H12O2
  1144 Propyl (E)-2-butenoateC7H12O2


DHf: -104.9 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
3,5-Heptanedione
 H=-104.9 HR=NIST
  C     0.07531468  1   0.42256552  1   0.21840580  1
  C     1.55195986  1   0.55141761  1   0.57453947  1
  C     2.38939674  1   0.76284452  1  -0.65233534  1
  C     3.89487254  1   0.86124094  1  -0.45637883  1
  C     4.26829388  1   2.15537128  1   0.22936964  1
  C     5.43802401  1   2.90212955  1  -0.35423744  1
  C     5.82786033  1   4.08324991  1   0.52740050  1
  O     1.93362799  1   0.84753346  1  -1.76300821  1
  O     3.66088705  1   2.54480474  1   1.19338880  1
  H    -0.09826708  1  -0.40760502  1  -0.47808698  1
  H    -0.29176142  1   1.33096670  1  -0.27922481  1
  H    -0.54220037  1   0.25360986  1   1.10654570  1
  H     1.70633062  1   1.40674083  1   1.27649610  1
  H     1.89933149  1  -0.34048896  1   1.13155429  1
  H     4.25965808  1   0.00946547  1   0.15257345  1
  H     4.39511564  1   0.76184228  1  -1.44225291  1
  H     6.30213754  1   2.22035322  1  -0.48937483  1
  H     5.17412986  1   3.25573704  1  -1.37491205  1
  H     4.98577100  1   4.77763311  1   0.65960809  1
  H     6.11864524  1   3.75477218  1   1.53375187  1
  H     6.66511956  1   4.64644191  1   0.10263665  1