Accuracy

2,4-hexanedione   1098 2,4-Hexanedione

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    #  Species Formula
  1088 Ethyl propionateC5H10O2
  1089 Isopropyl acetateC5H10O2
  1090 1,5 PentandiolC5H12O2
  1091 p-BenzoquinoneC6H4O2
  1092 p-Benzoquinone (Geo)C6H4O2
  1093 1,2-BenzenediolC6H6O2
  1094 HydroquinoneC6H6O2
  1095 ResorcinolC6H6O2
  1096 1,3-CyclohexanedioneC6H8O2
  1097 1,4-CyclohexanedioneC6H8O2
  1098 2,4-Hexanedione C6H10O2
  1099 2-OxepanoneC6H10O2
  1100 3-Methyl-2,4-pentandioneC6H10O2
  1101 Ethyl-(E)-2-butenoateC6H10O2
  1102 1,1-Dimethoxy-2-buteneC6H12O2
  1103 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1104 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1105 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1106 Ethyl butanoateC6H12O2
  1107 Hexanoic acidC6H12O2
  1108 Methyl 2-methylbutanoateC6H12O2


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
2,4-Hexanedione
 H=-105.1 HR=NIST
  C     0.39513672 +1  -0.40629432 +1  -0.10835054 +1
  C     1.41419673 +1   0.43648193 +1  -0.80432575 +1
  C     1.96838328 +1   1.61451831 +1  -0.03471828 +1
  C     3.43026426 +1   1.35581702 +1   0.29453220 +1
  C     4.41017507 +1   1.52477143 +1  -0.83069519 +1
  C     5.80620956 +1   1.07004629 +1  -0.42134917 +1
  O     1.79072993 +1   0.20434217 +1  -1.92523311 +1
  O     3.74397680 +1   1.03415283 +1   1.41051421 +1
  H    -0.50700456 +1   0.16891359 +1   0.14016153 +1
  H     0.79079122 +1  -0.81769445 +1   0.83325976 +1
  H     0.08197457 +1  -1.25813131 +1  -0.73239662 +1
  H     4.05924735 +1   0.95250896 +1  -1.72153135 +1
  H     4.42800363 +1   2.58391934 +1  -1.16002162 +1
  H     6.52278272 +1   1.17539131 +1  -1.24294539 +1
  H     1.86374180 +1   2.53663048 +1  -0.64102345 +1
  H     1.39973641 +1   1.79955640 +1   0.89918253 +1
  H     5.80880619 +1   0.01710429 +1  -0.10939367 +1
  H     6.18126964 +1   1.64926193 +1   0.43335749 +1