PM7 Accuracy

butanal    766 Butanal

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    #  Species Formula
   756 Trimethylene oxideC3H6O
   757 IsopropanolC3H8O
   758 Methyl ethyl etherC3H8O
   759 PropanolC3H8O
   760 Acetyl acetyleneC4H4O
   761 FuranC4H4O
   762 Furan (Geo)C4H4O
   763 2,3-DihydrofuranC4H6O
   764 CrotonaldehydeC4H6O
   765 Divinyl etherC4H6O
   766 Butanal C4H8O
   767 IsobutanalC4H8O
   768 Methyl ethyl ketoneC4H8O
   769 TetrahydrofuranC4H8O
   770 Diethyl etherC4H10O
   771 t-ButanolC4H10O
   772 C-C-C-C-C-O (Geo)C5O
   773 2,3-Dihydro-5-methyl-furanC5H8O
   774 2-EthylacroleinC5H8O
   775 3,4-Dihydro-2H-pyranC5H8O
   776 3-Penten-2-oneC5H8O


DHf: -48.9 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.8 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.
  
 PM7
Butanal
 H=-48.9 HR=C&P1970 I=9.83 IR=LLNBS82
  C    -0.01745331  1   0.00090247  1  -0.00117583  1
  C     1.48652970  1   0.01199794  1  -0.00243219  1
  C     2.05434485  1   1.42640102  1   0.12156709  1
  C     3.58272190  1   1.40871478  1   0.11221404  1
  H     3.98972122  1   2.42253210  1   0.20639338  1
  H     3.97743944  1   0.98402280  1  -0.81804275  1
  H     3.98654428  1   0.81689757  1   0.94183184  1
  H     1.68461201  1   2.06029003  1  -0.70814503  1
  H     1.69310682  1   1.90252147  1   1.05421755  1
  H     1.85739340  1  -0.48141000  1  -0.92601850  1
  H     1.85995081  1  -0.63567733  1   0.81946511  1
  H    -0.54250487  1   0.95999585  1   0.08960739  1
  O    -0.63722489  1  -1.02976980  1  -0.09595727  1