Time stamp: Thu Mar 11 08:55:57 2021
Arsenic(iii) bromide (AsBr3)
1239 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 -54.9 calc'd using PM7
PM7: 11.75 9.59 4.03 89.10 89.40 90.12 454.36 4.600 -59.1 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 11.05 8.86 4.29 89.61 89.69 89.81 419.64 4.980 -55.9 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 12:49:57 |
Feb 23 2021 @ 04:18:17
ARC file |
Feb 24 2021 @ 02:39:21 |
X-Ray data set:
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 1SCF GRADIENTS
Arsenic(iii) bromide (AsBr3)
As 0.00000000 +1 0.0000000 +1 0.0000000 +1
As -3.73111676 +1 0.7162446 +1 -3.4691835 +1
As -6.74857908 +1 -5.5540257 +1 -1.3277120 +1
As -2.80473976 +1 -4.6209398 +1 1.8416654 +1
Br -4.64869650 +1 -0.9462799 +1 -2.2454182 +1
Br 1.02502851 +1 1.6655594 +1 -1.1308253 +1
Br -2.37946209 +1 -6.7754366 +1 1.3117368 +1
Br -7.28130609 +1 -3.4025646 +1 -0.8907235 +1
Br -0.69635441 +1 -1.3645263 +1 -1.7420018 +1
Br -5.59819812 +1 2.0083457 +1 -3.9444615 +1
Br -6.33180392 +1 -6.3571903 +1 0.8083199 +1
Br -0.65807885 +1 -3.7453500 +1 1.9229128 +1
Br 1.94899291 +1 -1.2776519 +1 0.6128894 +1
Br -2.88642479 +1 2.0728259 +1 -1.6656359 +1
Br -8.97715103 +1 -6.4440646 +1 -1.5465704 +1
Br -3.36985256 +1 -3.8098303 +1 -0.3559128 +1
As 2.76776013 +1 -0.9330855 +1 -3.1693779 +1
As -0.96335663 +1 -0.2168409 +1 -6.6385614 +1
As -3.98081895 +1 -6.4871113 +1 -4.4970899 +1
As -0.03697963 +1 -5.5540253 +1 -1.3277125 +1
Br -1.88093637 +1 -1.8793654 +1 -5.4147961 +1
Br 3.79278864 +1 0.7324738 +1 -4.3002033 +1
Br 0.38829804 +1 -7.7085221 +1 -1.8576411 +1
Br -4.51354596 +1 -4.3356502 +1 -4.0601014 +1
Br 2.07140572 +1 -2.2976119 +1 -4.9113797 +1
Br -2.83043799 +1 1.0752602 +1 -7.1138394 +1
Br -3.56404379 +1 -7.2902758 +1 -2.3610580 +1
Br 2.10968128 +1 -4.6784355 +1 -1.2464652 +1
Br 4.71675304 +1 -2.2107374 +1 -2.5564885 +1
Br -0.11866466 +1 1.1397403 +1 -4.8350138 +1
Br -6.20939089 +1 -7.3771501 +1 -4.7159483 +1
Br -0.60209243 +1 -4.7429158 +1 -3.5252908 +1
Tv 1.51945010 +1 11.7809278 +1 -2.1414715 +1
Tv 7.67495663 +1 0.2168409 +1 6.6385614 +1
Tv 5.53552027 +1 -1.8661711 +1 -6.3387559 +1
Optimized PM7 data set:
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Arsenic(iii) bromide (AsBr3)
h=-47 hr=scribd
As -0.06327216 +1 -0.1915266 +1 -0.1343263 +1
As -3.60538410 +1 0.7140323 +1 -3.4634068 +1
As -6.58679900 +1 -5.6154045 +1 -1.4056678 +1
As -2.78610416 +1 -4.5101515 +1 1.5357182 +1
Br -4.56377586 +1 -1.1069361 +1 -2.4041094 +1
Br 0.81437321 +1 1.6264418 +1 -1.2619552 +1
Br -2.40230830 +1 -6.7696146 +1 1.2283237 +1
Br -6.92423869 +1 -3.3523471 +1 -1.0757935 +1
Br -0.86882436 +1 -1.5330993 +1 -1.8629100 +1
Br -5.46995030 +1 1.9934589 +1 -4.0477206 +1
Br -6.09989628 +1 -6.3975407 +1 0.7358983 +1
Br -0.62380810 +1 -3.6464557 +1 1.7170628 +1
Br 1.90402004 +1 -1.3020415 +1 0.4386854 +1
Br -2.79953557 +1 1.8781920 +1 -1.6197067 +1
Br -8.79836768 +1 -6.3062791 +1 -1.6646248 +1
Br -3.35880470 +1 -3.8954458 +1 -0.6334721 +1
As 2.58219155 +1 -1.0564650 +1 -3.0312667 +1
As -0.94724021 +1 -0.1458558 +1 -6.3670668 +1
As -3.93082828 +1 -6.4680146 +1 -4.3165613 +1
As -0.12902449 +1 -5.3572973 +1 -1.3649667 +1
Br -1.88506441 +1 -1.9667559 +1 -5.2929713 +1
Br 3.47150418 +1 0.7719010 +1 -4.1350390 +1
Br 0.27519636 +1 -7.6137915 +1 -1.6617970 +1
Br -4.24560280 +1 -4.2070718 +1 -3.9604753 +1
Br 1.78966719 +1 -2.3805700 +1 -4.7772661 +1
Br -2.81874136 +1 1.1305945 +1 -6.9350309 +1
Br -3.42346330 +1 -7.2673276 +1 -2.1844141 +1
Br 2.03238117 +1 -4.4882048 +1 -1.1834136 +1
Br 4.55061993 +1 -2.1681958 +1 -2.4630803 +1
Br -0.12923879 +1 1.0251133 +1 -4.5337621 +1
Br -6.14939087 +1 -7.1458871 +1 -4.5482635 +1
Br -0.68973757 +1 -4.7514978 +1 -3.5383740 +1
Tv 1.55375491 +1 11.4554190 +1 -2.1249925 +1
Tv 7.17509240 +1 0.1865829 +1 6.3636529 +1
Tv 5.34588368 +1 -1.7119934 +1 -5.7855850 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,2) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Arsenic(iii) bromide (AsBr3) (PM6-D3H4)
As -0.36908207 +1 -0.4801904 +1 -0.3595707 +1
As -3.87263838 +1 0.6374765 +1 -3.1709042 +1
As -6.63685016 +1 -5.4323857 +1 -1.1763658 +1
As -2.86763985 +1 -4.4745212 +1 1.3559511 +1
Br -4.76888482 +1 -1.3756804 +1 -2.2247665 +1
Br 0.54376141 +1 1.5371590 +1 -1.2756653 +1
Br -2.54416380 +1 -6.8279650 +1 1.0390741 +1
Br -6.96285307 +1 -3.0757117 +1 -0.8737751 +1
Br -0.93505430 +1 -1.6211695 +1 -2.3142818 +1
Br -5.83373348 +1 1.7668352 +1 -3.7409080 +1
Br -6.30201639 +1 -6.1220974 +1 1.0262187 +1
Br -0.66864227 +1 -3.7756288 +1 1.7011386 +1
Br 1.55466622 +1 -1.5778607 +1 0.3730723 +1
Br -3.13352750 +1 1.7874031 +1 -1.2819199 +1
Br -8.80648989 +1 -6.1657108 +1 -1.6368372 +1
Br -3.32916693 +1 -3.7612378 +1 -0.8177930 +1
As 2.62655755 +1 -1.2832435 +1 -3.3201091 +1
As -0.86484753 +1 -0.1629922 +1 -6.1329725 +1
As -3.62328674 +1 -6.2278371 +1 -4.1302502 +1
As 0.13104520 +1 -5.2697027 +1 -1.6154790 +1
Br -1.76841295 +1 -2.1750194 +1 -5.1881104 +1
Br 3.53605111 +1 0.7344136 +1 -4.2401883 +1
Br 0.44868684 +1 -7.6266964 +1 -1.9205012 +1
Br -3.96930512 +1 -3.8730128 +1 -3.8401356 +1
Br 2.05268632 +1 -2.4266553 +1 -5.2673694 +1
Br -2.81741440 +1 0.9639916 +1 -6.7305564 +1
Br -3.30950512 +1 -6.9094603 +1 -1.9215134 +1
Br 2.33725724 +1 -4.5810287 +1 -1.2873968 +1
Br 4.54961158 +1 -2.3876710 +1 -2.5875854 +1
Br -0.14613862 +1 0.9914591 +1 -4.2373067 +1
Br -5.78084061 +1 -6.9746176 +1 -4.6109909 +1
Br -0.33609058 +1 -4.5768690 +1 -3.7933096 +1
Tv 1.45956776 +1 10.8454858 +1 -1.5095418 +1
Tv 6.25456254 +1 0.0601424 +1 6.2706595 +1
Tv 6.01776141 +1 -1.5852366 +1 -5.9045431 +1