PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
1-bromo-4-iodobutadiene
5955 1-Bromo-4-iodobutadiene
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ΔHf: 57.4 kcal/mol, 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
H=57.4 HR=PW91D
I 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 4.35909571 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.10380553 +1 59.5300596 +1 0.0000000 +0 1 2 0
C 1.89435750 +1 64.3777390 +1 -80.7633810 +1 2 1 3
C 1.33098972 +1 123.7444931 +1 48.2074134 +1 3 1 2
C 1.32985404 +1 121.8972903 +1 50.4231327 +1 4 2 1
H 1.09833258 +1 120.8637934 +1 -179.6990870 +1 6 4 2
H 1.08158932 +1 112.1166697 +1 -129.2348170 +1 4 2 1
H 1.09952480 +1 120.1792702 +1 -178.9127855 +1 5 3 1
H 1.08327867 +1 111.4070921 +1 -131.2260839 +1 3 1 2