PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
butanal
765 Butanal
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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