PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sih2cbr (zuhpib)
4298 SiH2CBr (ZUHPIB)
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ΔHf: -64.1 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
SiH2CBr (ZUHPIB)
H=-64.1 HR=PW91D
Br 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Si 2.19963044 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.86878659 +1 110.9492411 +1 0.0000000 +0 2 1 0
H 1.45810989 +1 109.9115833 +1 -121.9879223 +1 2 1 3
H 1.45902439 +1 109.9700698 +1 -118.6760529 +1 2 1 4
H 1.12436683 +1 107.4346797 +1 175.7643664 +1 3 2 1
H 1.12406984 +1 107.5404964 +1 -112.6649683 +1 3 2 6
C 1.54026945 +1 113.9037241 +1 -123.6475176 +1 3 2 7
Si 1.86958787 +1 113.9409248 +1 -179.6794555 +1 8 3 2
Br 2.19985997 +1 110.5235483 +1 60.9970795 +1 9 8 3
H 1.45787654 +1 110.0647750 +1 -121.8448690 +1 9 8 10
H 1.45875067 +1 107.9627569 +1 -117.7319457 +1 9 8 11
H 1.12423793 +1 111.2974711 +1 -121.8395544 +1 8 3 9
H 1.12413426 +1 111.1780387 +1 -116.6334067 +1 8 3 13