Accuracy

butanal    763 Butanal

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


ΔHf: -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