PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
allene
83 Allene
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ΔHf: 45.6 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 10.1 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.
SYMMETRY PM7
Allene
I=10.07 IR=LLNBS82 HR=C&P1970 H=45.63,0.27
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.30120333 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.08136619 +1 123.6584142 +1 0.0000000 +0 2 1 0
H 1.08136619 +0 123.6584142 +0 180.0000000 +0 2 1 3
XX 5.00000000 +0 90.0000000 +0 0.0000000 +0 1 2 3
C 1.30120333 +0 90.0000000 +0 180.0000000 +0 1 5 2
H 1.08136619 +1 123.6584142 +1 90.0000000 +1 6 1 5
H 1.08136619 +1 123.6584142 +1 -90.0000000 +1 6 1 5