PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
as(v)c2br3 (dmeasb)
4347 As(V)C2Br3 (DMEASB)
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ΔHf: 78.3 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(V)C2Br3 (DMEASB)
H=78.3 HR=PW91D
As 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.93151286 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.93479205 +1 120.8286251 +1 0.0000000 +0 1 2 0
Br 2.47747643 +1 88.7509544 +1 90.2600918 +1 1 2 3
As 3.05396389 +1 88.0258263 +1 -177.2473918 +1 2 1 3
C 2.87095478 +1 113.5188438 +1 -0.5438680 +1 5 2 1
C 1.39242642 +1 160.2153205 +1 -0.5986780 +1 6 5 2
C 1.39168519 +1 120.1626893 +1 0.5567423 +1 7 6 5
C 1.39208754 +1 119.7676276 +1 0.3004373 +1 8 7 6
C 1.40254917 +1 119.1566672 +1 -0.8946413 +1 2 1 5
C 1.40361556 +1 39.1288404 +1 -0.0602123 +1 6 5 7
C 1.39931452 +1 119.9647095 +1 -0.5679065 +1 9 8 7
C 1.97203260 +1 103.1547111 +1 -98.2778451 +1 5 2 6
Br 2.47205200 +1 89.2675787 +1 176.5753714 +1 1 2 4
H 2.18513671 +1 94.7754869 +1 -179.9198845 +1 2 1 10
H 2.44917535 +1 94.3586714 +1 179.9126683 +1 15 2 1
H 2.48332403 +1 120.3652745 +1 0.2672432 +1 16 15 2
H 2.18419989 +1 143.3440209 +1 179.1126571 +1 10 2 1
H 1.09483593 +1 82.2892103 +1 -179.9646611 +1 6 5 11
H 1.08907808 +1 119.8531836 +1 179.9053142 +1 7 6 8
H 1.08858000 +1 120.2225048 +1 179.7839188 +1 8 7 9
H 1.09274260 +1 118.0133775 +1 -179.7679938 +1 9 8 12
H 1.10767391 +1 111.8654900 +1 30.7185452 +1 3 1 2
H 1.10619466 +1 114.4307210 +1 -120.6482043 +1 3 1 23
H 1.10764701 +1 111.7950077 +1 -120.6029303 +1 3 1 24
H 1.10127553 +1 111.3665393 +1 -83.7743490 +1 13 5 2
H 1.10285821 +1 114.6136137 +1 120.0979325 +1 13 5 26
H 1.10120788 +1 111.2389005 +1 120.1920360 +1 13 5 27
C 1.09278080 +1 32.8742318 +1 0.1534701 +1 15 2 16
C 1.08831545 +1 60.5219950 +1 -0.1427780 +1 16 15 17
C 1.08909762 +1 59.9879374 +1 -0.2142243 +1 17 16 15
C 1.09487572 +1 33.2590890 +1 1.1503148 +1 18 10 2