Accuracy

3-ethyl-2,4-pentanedione   1131 3-Ethyl-2,4-pentanedione

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    #  Species Formula
  1121 Benzoic acidC7H6O2
  1122 Phenyl formateC7H6O2
  1123 TropoloneC7H6O2
  1124 3-Methyl-1,2-benzenediolC7H8O2
  1125 4-Methyl 1,2-BenzenediolC7H8O2
  1126 Ethyl 2-methylene-3-butenoateC7H10O2
  1127 Ethyl 2-pentynoateC7H10O2
  1128 Ethyl 3-pentynoateC7H10O2
  1129 Ethyl 4-pentynoateC7H10O2
  1130 3,5-HeptanedioneC7H12O2
  1131 3-Ethyl-2,4-pentanedione C7H12O2
  1132 5-Methyl-2,4-hexanedioneC7H12O2
  1133 Butyl 2-propenoateC7H12O2
  1134 Ethyl (Z)-2-pentenoateC7H12O2
  1135 Ethyl (Z)-3-pentenoateC7H12O2
  1136 Ethyl 4-pentenoateC7H12O2
  1137 Ethyl trans-2-pentenoateC7H12O2
  1138 HeptanolactoneC7H12O2
  1139 Isopropyl 2-butenoateC7H12O2
  1140 Propyl (E)-2-butenoateC7H12O2
  1141 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxaneC7H14O2


ΔHf: -105.1 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-Ethyl-2,4-pentanedione
 H=-105.1 HR=NIST
  C     0.38203126 +1   0.44756219 +1   0.02023138 +1
  C     1.59364837 +1  -0.28668694 +1  -0.45790761 +1
  O     2.42484584 +1   0.23129324 +1  -1.15918096 +1
  C     1.73760817 +1  -1.72882148 +1   0.00066092 +1
  C     2.80078315 +1  -1.77850890 +1   1.09186439 +1
  C     4.22398218 +1  -1.54728474 +1   0.70525087 +1
  O     2.46892801 +1  -1.99474504 +1   2.23004043 +1
  C     2.11608983 +1  -2.62616850 +1  -1.18466689 +1
  C     0.92779273 +1  -2.81715007 +1  -2.12572337 +1
  H    -0.53879151 +1   0.01605429 +1  -0.39478658 +1
  H     0.29687901 +1   0.41375413 +1   1.11690930 +1
  H     0.40850896 +1   1.50729613 +1  -0.27740134 +1
  H     0.77298384 +1  -2.09280719 +1   0.43854104 +1
  H     4.68825710 +1  -2.47272234 +1   0.33555998 +1
  H     4.32454142 +1  -0.79308157 +1  -0.09287469 +1
  H     4.82119756 +1  -1.20954374 +1   1.56623256 +1
  H     2.96813879 +1  -2.18096440 +1  -1.74164768 +1
  H     2.46757004 +1  -3.61009317 +1  -0.81728327 +1
  H     0.57451660 +1  -1.85907155 +1  -2.52662464 +1
  H     0.08344386 +1  -3.30273594 +1  -1.62379833 +1
  H     1.20082548 +1  -3.44160046 +1  -2.98476992 +1