PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

3,5-heptanedione   1132 3,5-Heptanedione

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    #  Species Formula
  1122 3-(2-Furanyl)-2-propenalC7H6O2
  1123 Benzoic acidC7H6O2
  1124 Phenyl formateC7H6O2
  1125 TropoloneC7H6O2
  1126 3-Methyl-1,2-benzenediolC7H8O2
  1127 4-Methyl 1,2-BenzenediolC7H8O2
  1128 Ethyl 2-methylene-3-butenoateC7H10O2
  1129 Ethyl 2-pentynoateC7H10O2
  1130 Ethyl 3-pentynoateC7H10O2
  1131 Ethyl 4-pentynoateC7H10O2
  1132 3,5-Heptanedione C7H12O2
  1133 3-Ethyl-2,4-pentanedioneC7H12O2
  1134 5-Methyl-2,4-hexanedioneC7H12O2
  1135 Butyl 2-propenoateC7H12O2
  1136 Ethyl (Z)-2-pentenoateC7H12O2
  1137 Ethyl (Z)-3-pentenoateC7H12O2
  1138 Ethyl 4-pentenoateC7H12O2
  1139 Ethyl trans-2-pentenoateC7H12O2
  1140 HeptanolactoneC7H12O2
  1141 Isopropyl 2-butenoateC7H12O2
  1142 Propyl (E)-2-butenoateC7H12O2


ΔHf: -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