PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ch3chor
743 Acetaldehyde (Geo)
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REF: R. W. Kilb, C. C. Lin, E. B. Wilson, Jr., J. Chem. Phys., 26, 1695 (1957).
PM7
Acetaldehyde
GR=KLW1957 <C1-C2> <C2-O> <O-C2-C1> <C2-H> <C1-C2-H>
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.50100000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.21000000 +1 123.9000000 +1 0.0000000 +0 2 1 0
H 1.11400000 +1 117.5000000 +1 -179.9857982 +1 2 1 3
H 1.10104421 +1 111.7493817 +1 -0.4208589 +1 1 2 3
H 1.09817968 +1 111.4080078 +1 119.5049529 +1 1 2 3
H 1.09809672 +1 111.4596309 +1 -120.4217697 +1 1 2 3