Accuracy
in(iii)cbr3 (petnux)
5472 In(III)CBr3 (PETNUX)
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Geometry predicted using PM7
ΔHf: -63.5 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
In(III)CBr3 (PETNUX)
H=-63.5 HR=PW91D
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 2.48594975 +1 0.0000000 +0 0.0000000 +0 1 0 0
Br 2.52854042 +1 111.4936246 +1 0.0000000 +0 1 2 0
C 2.19584469 +1 110.8611852 +1 123.5787097 +1 1 2 3
S 1.75515593 +1 114.7695833 +1 -127.3879697 +1 4 1 2
N 2.68372392 +1 128.2620845 +1 -21.4975780 +1 5 4 1
N 2.37429246 +1 65.6438907 +1 -55.1878275 +1 6 5 4
C 1.35020882 +1 28.1223951 +1 4.9834315 +1 7 6 5
C 1.47076877 +1 87.6057340 +1 164.8249725 +1 6 5 7
C 1.46701632 +1 158.5075782 +1 165.0190001 +1 6 5 9
C 1.46686419 +1 100.6700625 +1 149.5823171 +1 7 6 8
C 1.46891951 +1 143.7107386 +1 161.5701606 +1 7 6 11
H 1.10739144 +1 110.5479976 +1 -153.5433728 +1 9 6 5
H 1.10933362 +1 113.5375322 +1 118.1686167 +1 9 6 13
H 1.10530823 +1 109.9646667 +1 121.3414413 +1 9 6 14
H 1.10784849 +1 111.5685965 +1 113.8715187 +1 10 6 5
H 1.10748506 +1 109.7944345 +1 119.2892124 +1 10 6 16
H 1.10345408 +1 111.6466582 +1 117.8493091 +1 10 6 17
H 1.10248218 +1 111.5037289 +1 89.3426328 +1 11 7 6
H 1.11323635 +1 109.6589296 +1 119.5304255 +1 11 7 19
H 1.10498421 +1 112.4583561 +1 116.8861813 +1 11 7 20
H 1.10691351 +1 109.4764247 +1 -120.9031477 +1 12 7 6
H 1.10924879 +1 111.6546219 +1 -118.8618307 +1 12 7 22
H 1.10362956 +1 112.5487333 +1 -122.5441700 +1 12 7 23
H 1.09742948 +1 108.4779202 +1 -129.0060852 +1 4 1 5
H 1.10838633 +1 104.2623091 +1 -113.5927808 +1 4 1 25
Br 2.50815227 +1 113.0416390 +1 118.8234736 +1 1 2 4