PM7 Accuracy

3-methyl-2,4-pentandione   1104 3-Methyl-2,4-pentandione

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    #  Species Formula
  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-HexanedioneC6H10O2
  1103 2-OxepanoneC6H10O2
  1104 3-Methyl-2,4-pentandione C6H10O2
  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
  1113 Methyl 2,2-dimethyl-propanoateC6H12O2
  1114 Methyl 3-methylbutanoateC6H12O2


DHf: -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