PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
acetaldehyde
742 Acetaldehyde
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ΔHf: -39.7 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 2.7 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.2 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.
NOINTER NOXYZ PM7
Acetaldehyde
DR=NLM1967 I=10.21 IR=LLNBS82 D=2.69 HR=C&P1970 H=-39.73
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.49846220 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.09799693 +1 111.3814698 +1 0.0000000 +0 2 1 0
H 1.09814287 +1 111.3180172 +1 120.0831481 +1 2 1 3
H 1.10088737 +1 111.7021989 +1 -120.0000508 +1 2 1 3
H 1.09750371 +1 117.2113115 +1 -59.4808390 +1 1 2 3
O 1.20552792 +1 122.1721077 +1 120.5255821 +1 1 2 3