PM7 Accuracy

2,4-hexanedione   1102 2,4-Hexanedione

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    #  Species Formula
  1092 Ethyl propionateC5H10O2
  1093 Isopropyl acetateC5H10O2
  1094 1,5 PentandiolC5H12O2
  1095 p-BenzoquinoneC6H4O2
  1096 p-Benzoquinone (Geo)C6H4O2
  1097 1,2-BenzenediolC6H6O2
  1098 HydroquinoneC6H6O2
  1099 ResorcinolC6H6O2
  1100 1,3-CyclohexanedioneC6H8O2
  1101 1,4-CyclohexanedioneC6H8O2
  1102 2,4-Hexanedione C6H10O2
  1103 2-OxepanoneC6H10O2
  1104 3-Methyl-2,4-pentandioneC6H10O2
  1105 Ethyl-(E)-2-butenoateC6H10O2
  1106 1,1-Dimethoxy-2-buteneC6H12O2
  1107 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1108 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1109 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1110 Ethyl butanoateC6H12O2
  1111 Hexanoic acidC6H12O2
  1112 Methyl 2-methylbutanoateC6H12O2


DHf: -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