Accuracy

acetylacetone   1087 Acetylacetone

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    #  Species Formula
  1077 gamma ButyrolactoneC4H6O2
  1078 Methyl 2-propenoateC4H6O2
  1079 1,1 Dimethoxy etheneC4H8O2
  1080 1,3 DioxanC4H8O2
  1081 1,4-DioxaneC4H8O2
  1082 Ethyl acetateC4H8O2
  1083 1,2-DimethoxyethaneC4H10O2
  1084 1,4 ButandiolC4H10O2
  1085 Diethyl peroxideC4H10O2
  1086 Dimethyl acetalC4H10O2
  1087 Acetylacetone C5H8O2
  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


ΔHf: -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.: 9.2 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