1066 Arsenic(iii) chloride (AsCl3)
(Previous) 2-Chloro-1,3,6,2-trithia-arsocane (CTRTAS)
(Back) Elements:
As 1
Cl 3
(Z = 8)
(Periodic Table)
(Next) Potassium hexafluoroarsenate (KAsF6) (ICSD 2362)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 9.47 4.30 11.33 90.00 90.00 90.00 461.27 2.610 -105.6 calc'd using PM7
PM7: 7.94 3.88 10.73 90.15 91.01 91.86 330.44 3.644 -79.4 calc'd using PM7
PM6: 10.27 4.41 12.38 90.75 88.34 89.38 560.21 2.149 -72.5 calc'd using PM6
X-Ray PM7 PM6
X-Ray data set:
1SCF MERS=(1,2,1) GNORM=4
Arsenic(iii) chloride (AsCl3)
As 0.00000000 +1 0.00000000 +1 0.00000000 +1
As -0.00505280 +1 -5.22426882 +1 -1.17590281 +1
As -4.27658358 +1 -5.58152671 +1 1.01849890 +1
Cl -3.77817133 +1 -0.27074342 +1 3.18122614 +1
Cl -0.41206843 +1 1.57184287 +1 -1.42046706 +1
Cl -0.49841027 +1 -7.25960084 +1 -1.69766680 +1
Cl -3.86451852 +1 -3.53764766 +1 1.57612063 +1
Cl -2.39820691 +1 2.38794009 +1 1.86611224 +1
Cl 0.99522393 +1 -1.38020670 +1 -1.33470462 +1
Cl -0.10408405 +1 -3.38530859 +1 2.08122697 +1
Cl -5.27180547 +1 -6.21031777 +1 2.83262527 +1
Cl -5.37174719 +1 2.56771953 +1 3.16963071 +1
Cl -1.94921023 +1 -0.93710374 +1 -0.02803374 +1
Cl 2.86944661 +1 -3.81351095 +1 0.83699607 +1
Cl -2.32738106 +1 -6.40499527 +1 1.46667499 +1
As -4.27153226 +1 1.30964600 +1 1.79661636 +1
As 1.77429656 +1 0.90825607 +1 3.80604724 +1
As 1.76924376 +1 -4.31601274 +1 2.63014443 +1
As -2.50228702 +1 -4.67327064 +1 4.82454614 +1
Cl -2.00387477 +1 0.63751265 +1 6.98727337 +1
Cl 1.36222813 +1 2.48009894 +1 2.38558018 +1
Cl 1.27588629 +1 -6.35134477 +1 2.10838044 +1
Cl -2.09022196 +1 -2.62939158 +1 5.38216787 +1
Cl -0.62391035 +1 3.29619616 +1 5.67215947 +1
Cl 2.76952049 +1 -0.47195062 +1 2.47134262 +1
Cl 1.67021251 +1 -2.47705252 +1 5.88727421 +1
Cl -3.49750891 +1 -5.30206170 +1 6.63867251 +1
Cl -3.59745063 +1 3.47597560 +1 6.97567795 +1
Cl -0.17491368 +1 -0.02884766 +1 3.77801350 +1
Cl 4.64374317 +1 -2.90525487 +1 4.64304331 +1
Cl -0.55308451 +1 -5.49673919 +1 5.27272223 +1
As -2.49723570 +1 2.21790208 +1 5.60266360 +1
Tv 8.62929249 +1 -0.90825628 +1 -3.80604701 +1
Tv 3.54859312 +1 1.81651215 +1 7.61209448 +1
Tv -0.00001080 +1 11.02151946 +1 -2.63014466 +1
Optimized PM7 data set:
MERS=(1,2,1) GNORM=4
Arsenic(iii) chloride (AsCl3)
h=-73 hr=guess
As 0.13050696 +1 0.42287909 +1 0.35820158 +1
As -0.31611097 +1 -5.30073683 +1 -0.24335328 +1
As -4.20046364 +1 -5.02268346 +1 0.90745179 +1
Cl -3.22088303 +1 -0.57203725 +1 3.37637064 +1
Cl -0.83485882 +1 1.59954415 +1 -1.30394301 +1
Cl -0.77436426 +1 -7.13112435 +1 -1.46034249 +1
Cl -3.22334697 +1 -3.23585190 +1 1.87159162 +1
Cl -2.26408638 +1 2.25872313 +1 1.62973427 +1
Cl 0.71839705 +1 -1.37010119 +1 -0.86843412 +1
Cl -0.15640183 +1 -2.97502429 +1 2.44337503 +1
Cl -4.73482229 +1 -6.09664164 +1 2.81621818 +1
Cl -4.90202212 +1 2.08962628 +1 3.05990493 +1
Cl -1.97003178 +1 -0.70286000 +1 0.45886515 +1
Cl 2.38779111 +1 -3.78001203 +1 1.09350140 +1
Cl -2.09844544 +1 -6.10199881 +1 1.22841565 +1
As -3.74907019 +1 0.59050993 +1 1.53323337 +1
As 1.69177603 +1 1.23287229 +1 3.82819734 +1
As 1.32837649 +1 -4.48204322 +1 3.17271755 +1
As -2.58425626 +1 -4.21105578 +1 4.33319899 +1
Cl -1.62331913 +1 0.23663967 +1 6.89033554 +1
Cl 0.79212123 +1 2.40446051 +1 2.13179898 +1
Cl 0.79040561 +1 -6.32177180 +1 2.00373830 +1
Cl -1.71022438 +1 -2.40127693 +1 5.35147283 +1
Cl -0.72331782 +1 3.02334599 +1 5.00981969 +1
Cl 2.35998495 +1 -0.50258093 +1 2.53124210 +1
Cl 1.37825984 +1 -2.23697461 +1 5.85262745 +1
Cl -3.15819741 +1 -5.27940998 +1 6.23551220 +1
Cl -3.28490388 +1 2.90093802 +1 6.55916473 +1
Cl -0.35115750 +1 0.08454252 +1 3.95533110 +1
Cl 4.01635622 +1 -2.93352298 +1 4.62613996 +1
Cl -0.46516362 +1 -5.22170973 +1 4.69104972 +1
As -2.22591146 +1 1.35944071 +1 5.04367981 +1
Tv 7.11768549 +1 -0.67295158 +1 -3.44347778 +1
Tv 3.20427774 +1 1.61225116 +1 6.88950208 +1
Tv -0.34412506 +1 10.46934687 +1 -2.32191976 +1
Optimized PM6 data set:
PM6 MERS=(1,2,1) GNORM=4
Arsenic(iii) chloride (AsCl3)
As 0.08153771 +1 0.17068744 +1 -0.14708157 +1
As 0.06778657 +1 -5.37497086 +1 -1.30740810 +1
As -4.49605161 +1 -5.82162090 +1 1.06336492 +1
Cl -4.03446283 +1 -0.06733645 +1 3.19148358 +1
Cl -0.28276216 +1 1.78338580 +1 -1.56040765 +1
Cl -0.41826681 +1 -7.43693727 +1 -1.79809421 +1
Cl -4.10616314 +1 -3.75512482 +1 1.62758052 +1
Cl -2.61199243 +1 2.60902280 +1 1.81019393 +1
Cl 1.12503478 +1 -1.20956320 +1 -1.48306390 +1
Cl 0.08405051 +1 -3.54258090 +1 2.06683981 +1
Cl -5.55481047 +1 -6.47872987 +1 2.85789383 +1
Cl -5.62948081 +1 2.81723285 +1 3.14263947 +1
Cl -1.88546650 +1 -0.77608113 +1 -0.19116554 +1
Cl 3.11599481 +1 -3.98932830 +1 0.79080969 +1
Cl -2.53553999 +1 -6.67151809 +1 1.50858019 +1
As -4.51237309 +1 1.52510175 +1 1.78731735 +1
As 1.95112503 +1 1.07997663 +1 3.76956935 +1
As 1.98738089 +1 -4.48763806 +1 2.58724116 +1
As -2.61696417 +1 -4.92467810 +1 4.99294613 +1
Cl -2.16267657 +1 0.83691560 +1 7.11189359 +1
Cl 1.57595882 +1 2.68796846 +1 2.35370260 +1
Cl 1.50168897 +1 -6.55374641 +1 2.10403018 +1
Cl -2.21899815 +1 -2.86383143 +1 5.57329763 +1
Cl -0.74277834 +1 3.51858884 +1 5.74062444 +1
Cl 2.98948190 +1 -0.30297927 +1 2.43137099 +1
Cl 1.90100949 +1 -2.66369980 +1 5.95319443 +1
Cl -3.67527100 +1 -5.59136993 +1 6.78522560 +1
Cl -3.76978114 +1 3.71589756 +1 7.05579180 +1
Cl -0.01344624 +1 0.12944467 +1 3.73928087 +1
Cl 4.95460232 +1 -3.09946389 +1 4.70668067 +1
Cl -0.66078545 +1 -5.79038515 +1 5.42285370 +1
As -2.64054423 +1 2.42923752 +1 5.70682655 +1
Tv 9.35364566 +1 -0.99392417 +1 -4.13101624 +1
Tv 3.73139580 +1 1.76020591 +1 7.78995213 +1
Tv 0.32314519 +1 11.99359548 +1 -3.04757916 +1