PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
1,2-butadiene
111 1,2-Butadiene
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ΔHf: 38.8 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.1 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
1,2-Butadiene
H=38.8 HR=C&P1970 I=9.15 IR=LLNBS82
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.30084879 +1 0.0000000 +0 0.0000000 +0 1 0 0
XX 1.00000000 +0 90.0000000 +0 0.0000000 +0 2 1 0
C 1.30586704 +1 90.0000000 +0 180.0000000 +0 2 3 1
C 1.49048374 +1 122.8383291 +1 0.0000000 +0 4 2 3
H 1.08172374 +1 123.5827677 +1 90.0000000 +0 1 2 3
H 1.08172374 +0 123.5827677 +0 -90.0000000 +0 1 2 3
H 1.09140901 +1 121.4284437 +1 180.0000000 +0 4 2 3
H 1.09847092 +1 112.6944457 +1 0.0000000 +0 5 4 2
XX 1.00000000 +0 127.1319924 +1 180.0000000 +0 5 4 2
H 1.10018550 +1 53.7063049 +1 90.0000000 +0 5 10 4
H 1.10018550 +0 53.7063049 +0 -90.0000000 +0 5 10 4