PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
c4h4brir
5956 1-Bromo-4-iodobutadiene (Geo)
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REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PM7
1-Bromo-4-iodobutadiene
<Br-I> <C-I><> <C-Br> GR=PW91D
I 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 3.94626341 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.11210844 +1 64.9989837 +1 0.0000000 +0 1 2 0
C 1.90585960 +1 70.5128791 +1 -74.3818128 +1 2 1 3
H 2.11280636 +1 148.6154420 +1 52.3159027 +1 4 2 1
H 1.08098655 +1 111.6987894 +1 -127.5222379 +1 4 2 1
H 2.10936348 +1 150.5145526 +1 49.6582515 +1 3 1 2
H 1.08269285 +1 111.3878779 +1 -129.7612586 +1 3 1 2
C 1.09919703 +1 32.7792225 +1 0.0107695 +1 5 4 2
C 1.10013424 +1 33.0877100 +1 0.5624924 +1 7 3 1