PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
transc4h6r
121 1,3-Butadiene (Geo)
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REF: W. Haugen, M. Traetteberg, Acta Chem. Scand., 20, 1226 (1966).
PM7
1,3-Butadiene
GEOREF GR=HT1966 <C1C2> <C2C3> <CCC>
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.34400000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.46700000 +1 122.9000000 +1 0.0000000 +0 2 1 0
C 1.33623478 +1 122.7188388 +1 -179.9931962 +1 3 2 1
H 1.07956801 +1 123.1881174 +1 179.9995690 +1 4 3 2
H 1.07918734 +1 123.9413717 +1 -0.0001981 +1 4 3 2
H 1.09215177 +1 115.9263329 +1 0.0055313 +1 2 3 4
H 1.07936789 +1 123.1305842 +1 -179.9999756 +1 1 2 3
H 1.07898056 +1 123.9216500 +1 0.0000947 +1 1 2 3
H 1.09225898 +1 115.9163523 +1 0.0054424 +1 3 2 1