PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
as(iii)c2br (bropar)
4259 As(III)C2Br (BROPAR)
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ΔHf: 55.0 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
As(III)C2Br (BROPAR)
H=55.0 HR=PW91D
As 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 2.35594287 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.96529756 +1 99.2786458 +1 0.0000000 +0 1 2 0
C 4.77534945 +1 100.2191258 +1 105.0215809 +1 1 2 3
C 1.39209235 +1 60.4941056 +1 -117.2982266 +1 4 1 2
C 1.39426927 +1 120.1988041 +1 1.9947290 +1 5 4 1
C 1.40279616 +1 117.2493650 +1 -132.7745636 +1 3 1 2
C 1.39396521 +1 120.6164717 +1 -179.4973937 +1 7 3 1
C 1.39275580 +1 120.2772898 +1 -0.1555301 +1 8 7 3
C 1.39253610 +1 119.6449401 +1 0.0685859 +1 9 8 7
C 1.39386218 +1 120.1518710 +1 0.0216674 +1 10 9 8
C 1.40086081 +1 120.8671520 +1 -0.5174662 +1 6 5 4
C 1.40346891 +1 118.3423329 +1 0.7021173 +1 12 6 5
C 1.39329596 +1 120.7305640 +1 -0.4386586 +1 13 12 6
H 1.08823779 +1 120.2590640 +1 178.1105273 +1 4 5 1
H 1.08836592 +1 120.0349458 +1 179.7794361 +1 5 4 6
H 1.09361250 +1 117.8707815 +1 179.8734788 +1 6 5 12
H 1.09436808 +1 121.5722028 +1 -179.8434366 +1 7 3 8
H 1.08816547 +1 119.7859437 +1 -179.9486101 +1 8 7 9
H 1.08851488 +1 120.1531422 +1 -179.9738832 +1 9 8 10
H 1.08841714 +1 120.0340481 +1 -179.8776864 +1 10 9 11
H 1.09361840 +1 118.0442922 +1 179.9220963 +1 11 10 9
H 1.09368555 +1 121.5439337 +1 179.8820144 +1 13 12 14
H 1.08833431 +1 119.7785971 +1 179.8977320 +1 14 13 12