PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

butanal    765 Butanal

(Previous)     (Back)     (Next)        

   

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