PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
1,3-butadiene
112 1,3-Butadiene
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ΔHf: 26.0 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: D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
SYMMETRY PM7
1,3-Butadiene
I=9.08 HR=C&P1970 H=26.01,0.19 IR=TBBB1970
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.33622700 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.46013811 +1 122.6742952 +1 0.0000000 +0 2 1 0
C 1.33622700 +0 122.6742952 +0 180.0000000 +0 3 2 1
H 1.07913518 +1 123.3164545 +1 180.0000000 +0 4 3 2
H 1.07890403 +1 123.9224243 +1 0.0000000 +0 4 3 2
H 1.09208062 +1 115.9908897 +1 0.0000000 +0 2 3 4
H 1.07913518 +0 123.3164545 +0 180.0000000 +0 1 2 3
H 1.07890403 +0 123.9224243 +1 0.0000000 +0 1 2 3
H 1.09208062 +0 115.9908897 +1 0.0000000 +0 3 2 1