PM7 Accuracy

acetylacetone   1091 Acetylacetone

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    #  Species Formula
  1081 gamma ButyrolactoneC4H6O2
  1082 Methyl 2-propenoateC4H6O2
  1083 1,1 Dimethoxy etheneC4H8O2
  1084 1,3 DioxanC4H8O2
  1085 1,4-DioxaneC4H8O2
  1086 Ethyl acetateC4H8O2
  1087 1,2-DimethoxyethaneC4H10O2
  1088 1,4 ButandiolC4H10O2
  1089 Diethyl peroxideC4H10O2
  1090 Dimethyl acetalC4H10O2
  1091 Acetylacetone C5H8O2
  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


DHf: -91.9 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.
I.P.: 9.1 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 PULAY PM7
Acetylacetone
 H=-91.9 HR=NIST I=9.15 IR=LLNBS82
  C    -0.00609339  1   0.03825307  1   0.52213034  1
  C     1.45671269  1  -0.13821300  1   0.28743682  1
  C     2.32702522  1   1.10435170  1   0.36816908  1
  C     2.52123308  1   1.52326118  1   1.80694370  1
  C     3.91121546  1   1.89936341  1   2.21299506  1
  H     3.93523462  1   2.28578735  1   3.24469439  1
  H     4.33704312  1   2.67280232  1   1.56106386  1
  H     4.58601586  1   1.03030593  1   2.17909846  1
  O     1.59545017  1   1.56332270  1   2.57678113  1
  H     1.85764480  1   1.93751223  1  -0.19414886  1
  H     3.29859730  1   0.90866323  1  -0.13261359  1
  O     1.95549781  1  -1.20406862  1   0.03347272  1
  H    -0.46620511  1   0.70455864  1  -0.21802741  1
  H    -0.19494716  1   0.48204456  1   1.51756686  1
  H    -0.54151160  1  -0.92262243  1   0.48560920  1