Accuracy
ch3cobrr
4136 Acetyl bromide (Geo)
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REF: J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
PM7
Acetyl bromide
GR=CHKL1976 <C-C> <C-Br> <Br-C-C> <C-O> <C-C-O>
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.51600000 +1 0.0000000 +0 0.0000000 +0 1 0 0
Br 1.97300000 +1 111.0000000 +1 0.0000000 +0 1 2 0
O 1.18300000 +1 127.1000000 +1 179.9965201 +1 1 2 3
H 1.09988139 +1 111.7166999 +1 59.9260027 +1 2 1 3
H 1.10032651 +1 110.6901101 +1 179.8339113 +1 2 1 3
H 1.09989793 +1 111.6825887 +1 -60.2867109 +1 2 1 3