Accuracy

3-methyl-2,4-pentandione   1100 3-Methyl-2,4-pentandione

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    #  Species Formula
  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-HexanedioneC6H10O2
  1099 2-OxepanoneC6H10O2
  1100 3-Methyl-2,4-pentandione C6H10O2
  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
  1109 Methyl 2,2-dimethyl-propanoateC6H12O2
  1110 Methyl 3-methylbutanoateC6H12O2


ΔHf: -102.5 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-Methyl-2,4-pentandione
 H=-102.5 HR=NIST
  C     0.64131904 +1  -0.30607368 +1   0.45469184 +1
  C     1.42188858 +1   0.41591243 +1  -0.59375135 +1
  C     2.18417407 +1   1.67300913 +1  -0.18497520 +1
  C     3.32371508 +1   1.25360904 +1   0.73162207 +1
  C     4.63907518 +1   0.97251353 +1   0.07760744 +1
  O     3.15911632 +1   1.13796468 +1   1.91876610 +1
  O     1.47276993 +1   0.03700818 +1  -1.73622323 +1
  C     1.26188764 +1   2.66212005 +1   0.51840125 +1
  H     0.48244414 +1  -1.36100023 +1   0.18357604 +1
  H     1.13575651 +1  -0.28111180 +1   1.43894017 +1
  H    -0.35427927 +1   0.14521574 +1   0.58103898 +1
  H     2.59624800 +1   2.14937103 +1  -1.11186671 +1
  H     5.13177899 +1   1.90040480 +1  -0.24475884 +1
  H     5.33024317 +1   0.46514105 +1   0.76948530 +1
  H     4.52960033 +1   0.33172726 +1  -0.80992034 +1
  H     0.98691211 +1   2.31439616 +1   1.52565566 +1
  H     1.74727209 +1   3.63815248 +1   0.64631821 +1
  H     0.33638676 +1   2.82921441 +1  -0.04600741 +1