1169 Arsenic(iii) bromide (AsBr3)
(Previous) Gallium tribromide (GaBr3) (ICSD 413456)
(Back) Elements:
As 1
Br 3
(Z = 8)
(Periodic Table)
(Next) Tribromo-(15-crown-5)-arsenic (JIGSUN)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 12.07 10.15 4.31 90.00 90.00 90.00 528.02 3.958 -95.9 calc'd using PM7
PM7: 11.75 9.57 4.03 88.90 89.32 90.19 453.09 4.612 -59.1 calc'd using PM7 (ref: -47.0)
PM6: 11.05 8.91 4.30 90.12 89.56 88.99 423.17 4.939 -51.7 calc'd using PM6
X-Ray PM7 PM6
X-Ray data set:
1SCF MERS=(1,1,2) GNORM=4
Arsenic(iii) bromide (AsBr3)
As 0.00000000 +1 0.00000000 +1 0.00000000 +1
As -3.73111676 +1 0.71624464 +1 -3.46918349 +1
As -6.74857908 +1 -5.55402574 +1 -1.32771196 +1
As -2.80473976 +1 -4.62093978 +1 1.84166539 +1
Br -4.64869650 +1 -0.94627985 +1 -2.24541816 +1
Br 1.02502851 +1 1.66555937 +1 -1.13082530 +1
Br -2.37946209 +1 -6.77543658 +1 1.31173682 +1
Br -7.28130609 +1 -3.40256464 +1 -0.89072350 +1
Br -0.69635441 +1 -1.36452632 +1 -1.74200178 +1
Br -5.59819812 +1 2.00834568 +1 -3.94446149 +1
Br -6.33180392 +1 -6.35719030 +1 0.80831993 +1
Br -0.65807885 +1 -3.74534996 +1 1.92291278 +1
Br 1.94899291 +1 -1.27765187 +1 0.61288940 +1
Br -2.88642479 +1 2.07282587 +1 -1.66563590 +1
Br -8.97715103 +1 -6.44406459 +1 -1.54657037 +1
Br -3.36985256 +1 -3.80983027 +1 -0.35591281 +1
As 2.76776013 +1 -0.93308554 +1 -3.16937794 +1
As -0.96335663 +1 -0.21684089 +1 -6.63856143 +1
As -3.98081895 +1 -6.48711128 +1 -4.49708991 +1
As -0.03697963 +1 -5.55402532 +1 -1.32771255 +1
Br -1.88093637 +1 -1.87936538 +1 -5.41479610 +1
Br 3.79278864 +1 0.73247384 +1 -4.30020325 +1
Br 0.38829804 +1 -7.70852212 +1 -1.85764113 +1
Br -4.51354596 +1 -4.33565018 +1 -4.06010144 +1
Br 2.07140572 +1 -2.29761185 +1 -4.91137972 +1
Br -2.83043799 +1 1.07526015 +1 -7.11383943 +1
Br -3.56404379 +1 -7.29027584 +1 -2.36105801 +1
Br 2.10968128 +1 -4.67843550 +1 -1.24646516 +1
Br 4.71675304 +1 -2.21073740 +1 -2.55648854 +1
Br -0.11866466 +1 1.13974034 +1 -4.83501384 +1
Br -6.20939089 +1 -7.37715013 +1 -4.71594831 +1
Br -0.60209243 +1 -4.74291581 +1 -3.52529076 +1
Tv 1.51945010 +1 11.78092785 +1 -2.14147153 +1
Tv 7.67495663 +1 0.21684089 +1 6.63856143 +1
Tv 5.53552027 +1 -1.86617107 +1 -6.33875589 +1
Optimized PM7 data set:
MERS=(1,1,2) GNORM=4
Arsenic(iii) bromide (AsBr3)
h=-47 hr=scribd
As -0.05625476 +1 -0.19054870 +1 -0.13939876 +1
As -3.60606343 +1 0.71339764 +1 -3.46089093 +1
As -6.58350293 +1 -5.61058472 +1 -1.39666979 +1
As -2.78262742 +1 -4.51283135 +1 1.53344358 +1
Br -4.56612354 +1 -1.10689802 +1 -2.39926357 +1
Br 0.82270022 +1 1.62134148 +1 -1.27732463 +1
Br -2.40130182 +1 -6.77135084 +1 1.22335382 +1
Br -6.92396735 +1 -3.34814216 +1 -1.07119388 +1
Br -0.87025370 +1 -1.52915281 +1 -1.86384689 +1
Br -5.47114960 +1 1.99454554 +1 -4.04104504 +1
Br -6.09763829 +1 -6.39762863 +1 0.74136925 +1
Br -0.61938230 +1 -3.64816352 +1 1.70957087 +1
Br 1.90516583 +1 -1.29959652 +1 0.43313478 +1
Br -2.79344173 +1 1.87352542 +1 -1.62214290 +1
Br -8.79372651 +1 -6.30263239 +1 -1.66181198 +1
Br -3.36071178 +1 -3.89594396 +1 -0.63225755 +1
As 2.58175845 +1 -1.05393234 +1 -3.03898665 +1
As -0.95368620 +1 -0.15117447 +1 -6.36889331 +1
As -3.93809879 +1 -6.45758253 +1 -4.30983015 +1
As -0.13154066 +1 -5.36062673 +1 -1.37030968 +1
Br -1.89369667 +1 -1.96512720 +1 -5.28164355 +1
Br 3.47424999 +1 0.77379315 +1 -4.13738876 +1
Br 0.28192146 +1 -7.61758943 +1 -1.67041056 +1
Br -4.25421547 +1 -4.19719916 +1 -3.94618776 +1
Br 1.79659447 +1 -2.38016043 +1 -4.78616274 +1
Br -2.82046711 +1 1.13128264 +1 -6.93927530 +1
Br -3.42246310 +1 -7.27068793 +1 -2.18592617 +1
Br 2.02470875 +1 -4.48084715 +1 -1.18204113 +1
Br 4.54401484 +1 -2.16188105 +1 -2.45664339 +1
Br -0.12734051 +1 1.01815548 +1 -4.53906705 +1
Br -6.15132868 +1 -7.13749158 +1 -4.54924569 +1
Br -0.69697235 +1 -4.74929064 +1 -3.53683118 +1
Tv 1.54715284 +1 11.45300134 +1 -2.13422037 +1
Tv 7.16922207 +1 0.17986872 +1 6.33574873 +1
Tv 5.35521749 +1 -1.70188406 +1 -5.77793860 +1
Optimized PM6 data set:
PM6 MERS=(1,1,2) GNORM=4
Arsenic(iii) bromide (AsBr3)
As -0.28644441 +1 -0.38668221 +1 -0.30808737 +1
As -3.81181564 +1 0.55374760 +1 -3.11497078 +1
As -6.65085839 +1 -5.40386141 +1 -1.18813549 +1
As -2.90459678 +1 -4.49366400 +1 1.34602028 +1
Br -4.80493269 +1 -1.39012178 +1 -2.11616544 +1
Br 0.63126753 +1 1.56674464 +1 -1.34629416 +1
Br -2.50919992 +1 -6.83046061 +1 0.99845393 +1
Br -7.09746420 +1 -3.07717955 +1 -0.83681618 +1
Br -0.95781346 +1 -1.61164194 +1 -2.17670299 +1
Br -5.69136254 +1 1.77166937 +1 -3.76167567 +1
Br -6.30756684 +1 -6.16362788 +1 0.99061616 +1
Br -0.73141281 +1 -3.72195276 +1 1.70090252 +1
Br 1.64960972 +1 -1.46423175 +1 0.41068916 +1
Br -3.06281989 +1 1.76134127 +1 -1.26509858 +1
Br -8.75289703 +1 -6.27207760 +1 -1.68915837 +1
Br -3.39834141 +1 -3.81020304 +1 -0.82700893 +1
As 2.67593687 +1 -1.18562315 +1 -3.30988893 +1
As -0.85020052 +1 -0.22827436 +1 -6.11935659 +1
As -3.67143749 +1 -6.22829476 +1 -4.15293477 +1
As 0.01944618 +1 -5.31475776 +1 -1.67130046 +1
Br -1.79655698 +1 -2.18318764 +1 -5.09765306 +1
Br 3.62069247 +1 0.76187124 +1 -4.33353363 +1
Br 0.48991714 +1 -7.63861222 +1 -1.99148138 +1
Br -4.06078374 +1 -3.88855525 +1 -3.80528435 +1
Br 2.02871231 +1 -2.40795253 +1 -5.18822151 +1
Br -2.76157731 +1 0.95416379 +1 -6.73648766 +1
Br -3.35090385 +1 -6.97439395 +1 -1.96531708 +1
Br 2.15455957 +1 -4.48109837 +1 -1.24268884 +1
Br 4.60825487 +1 -2.26059257 +1 -2.57683146 +1
Br -0.07602631 +1 0.99837247 +1 -4.29443247 +1
Br -5.79682628 +1 -7.03756809 +1 -4.66399523 +1
Br -0.40874412 +1 -4.65732764 +1 -3.86805833 +1
Tv 1.51749580 +1 10.83975298 +1 -1.51485962 +1
Tv 6.31716691 +1 0.15452450 +1 6.28688410 +1
Tv 5.96250436 +1 -1.60349906 +1 -5.97834391 +1