1061 Realgar (AsS)
(Previous) Aluminum arsenide (AlAs)
(Back) Elements:
As 1
S 1
(Z = 32)
(Periodic Table)
(Next) 2,4,6-Trimethyl-2,4,6-triarsa-1,3,5-trithiacyclohexane (JEGDAA)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 9.32 6.59 13.57 90.00 90.00 73.61 799.67 3.554 21.3 calc'd using PM7
PM7: 7.65 6.54 13.75 90.27 90.24 80.30 677.83 4.193 -23.5 calc'd using PM7
PM6: 6.91 6.32 13.94 90.04 90.01 72.02 578.64 4.912 -31.8 calc'd using PM6
X-Ray PM7 PM6
X-Ray data set:
MERS=(1,2,1) GNORM=4 1SCF
Realgar (AsS)
As 0.00000000 +1 0.00000000 +1 0.00000000 +1
S -3.78400000 +1 6.11500000 +1 1.68000000 +1
As -3.78300000 +1 6.78600100 +1 -0.44300000 +1
As -3.11100000 +1 9.24800100 +1 -0.13400000 +1
S -0.91300000 +1 9.05000100 +1 -0.52900000 +1
S -2.90800000 +1 9.28000100 +1 2.08900000 +1
S -1.79100000 +1 5.90300000 +1 -0.92100000 +1
As -0.46800000 +1 7.08000100 +1 0.44700000 +1
As -2.02800000 +1 7.24900000 +1 2.47700000 +1
As 1.70600000 +1 3.90200000 +1 5.63700000 +1
S -0.05100000 +1 5.03600000 +1 4.84000000 +1
As 3.26500000 +1 4.07000000 +1 3.60600000 +1
As -0.05000000 +1 4.36500000 +1 2.71600000 +1
S 1.94300000 +1 5.24800000 +1 2.23800000 +1
S 0.82600000 +1 1.87100000 +1 5.24800000 +1
As 0.62200000 +1 1.90300000 +1 3.02600000 +1
S 2.82000000 +1 2.10100000 +1 2.63000000 +1
As -8.90700000 +1 -2.71500000 +1 2.26900000 +1
As -7.34700000 +1 -2.88400000 +1 0.23900000 +1
As -5.59100000 +1 -2.42000000 +1 3.15900000 +1
S -7.58400000 +1 -1.53800000 +1 3.63800000 +1
S -5.59000000 +1 -1.75000000 +1 1.03600000 +1
As -6.26400000 +1 -4.88200000 +1 2.85000000 +1
S -8.46100000 +1 -4.68500000 +1 3.24500000 +1
S -6.46700000 +1 -4.91500000 +1 0.62700000 +1
As -3.31500000 +1 0.29500000 +1 -0.89000000 +1
As -0.67200000 +1 2.46200000 +1 -0.30900000 +1
S -2.87000000 +1 2.26500000 +1 0.08600000 +1
S -0.87500000 +1 2.49500000 +1 -2.53200000 +1
S -1.99200000 +1 -0.88300000 +1 0.47800000 +1
As -1.75600000 +1 0.46400000 +1 -2.92100000 +1
S 0.00100000 +1 -0.67100000 +1 -2.12400000 +1
As 1.85800000 +1 0.00000000 +1 -6.31900000 +1
S -1.92600000 +1 6.11500000 +1 -4.63900000 +1
As -1.92500000 +1 6.78600100 +1 -6.76200000 +1
As -1.25300000 +1 9.24800100 +1 -6.45300000 +1
S 0.94500000 +1 9.05000100 +1 -6.84800000 +1
S -1.05000000 +1 9.28000100 +1 -4.23000000 +1
S 0.06700000 +1 5.90300000 +1 -7.24000000 +1
As 1.39000000 +1 7.08000100 +1 -5.87200000 +1
As -0.17000000 +1 7.24900000 +1 -3.84200000 +1
As 3.56400000 +1 3.90200000 +1 -0.68200000 +1
S 1.80700000 +1 5.03600000 +1 -1.47900000 +1
As 5.12300000 +1 4.07000000 +1 -2.71300000 +1
As 1.80800000 +1 4.36500000 +1 -3.60300000 +1
S 3.80100000 +1 5.24800000 +1 -4.08100000 +1
S 2.68400000 +1 1.87100000 +1 -1.07100000 +1
As 2.48000000 +1 1.90300000 +1 -3.29300000 +1
S 4.67800000 +1 2.10100000 +1 -3.68900000 +1
As -7.04900000 +1 -2.71500000 +1 -4.05000000 +1
As -5.48900000 +1 -2.88400000 +1 -6.08000000 +1
As -3.73300000 +1 -2.42000000 +1 -3.16000000 +1
S -5.72600000 +1 -1.53800000 +1 -2.68100000 +1
S -3.73200000 +1 -1.75000000 +1 -5.28300000 +1
As -4.40600000 +1 -4.88200000 +1 -3.46900000 +1
S -6.60300000 +1 -4.68500000 +1 -3.07400000 +1
S -4.60900000 +1 -4.91500000 +1 -5.69200000 +1
As -1.45700000 +1 0.29500000 +1 -7.20900000 +1
As 1.18600000 +1 2.46200000 +1 -6.62800000 +1
S -1.01200000 +1 2.26500000 +1 -6.23300000 +1
S 0.98300000 +1 2.49500000 +1 -8.85100000 +1
S -0.13400000 +1 -0.88300000 +1 -5.84100000 +1
As 0.10200000 +1 0.46400000 +1 -9.24000000 +1
S 1.85900000 +1 -0.67100000 +1 -8.44300000 +1
Tv 9.32500000 +1 0.00000000 +1 0.00000000 +1
Tv 3.71600000 +1 0.00000000 +1 -12.63800000 +1
Tv 0.00000000 +1 -13.57100100 +1 0.00000000 +1
Optimized PM7 data set:
MERS=(1,2,1) GNORM=4
Realgar (AsS)
h=-6.7 hr=guess
As -0.64746580 +1 -0.56120217 +1 0.13815650 +1
S -2.96626686 +1 5.74748631 +1 1.69241355 +1
As -3.05256815 +1 6.31550158 +1 -0.55566034 +1
As -3.18881581 +1 8.90341986 +1 -0.28162135 +1
S -0.93885960 +1 9.23955708 +1 -0.47039681 +1
S -2.91769485 +1 9.04313914 +1 2.09146007 +1
S -0.85201949 +1 5.82660870 +1 -0.92659911 +1
As 0.18069572 +1 7.45135150 +1 0.47791955 +1
As -1.40024844 +1 7.34030753 +1 2.61381550 +1
As 1.38883599 +1 4.38828906 +1 5.54059086 +1
S -0.53428062 +1 5.25385259 +1 4.50546253 +1
As 2.94043932 +1 4.10072204 +1 3.43770059 +1
As -0.51988680 +1 4.15238413 +1 2.39558080 +1
S 1.53228170 +1 4.96048563 +1 1.83383243 +1
S 0.20811124 +1 2.07011674 +1 5.51626599 +1
As -0.11086317 +1 1.72864915 +1 3.19270348 +1
S 2.21706253 +1 1.90259202 +1 2.87991417 +1
As -8.51038524 +1 -2.56408731 +1 2.37960652 +1
As -6.95193268 +1 -2.26932724 +1 0.29058302 +1
As -5.04924934 +1 -2.67872147 +1 3.40438109 +1
S -7.06460977 +1 -1.81397624 +1 4.01063522 +1
S -4.99386445 +1 -1.51409640 +1 1.33486329 +1
As -5.56543045 +1 -5.05702723 +1 2.55048413 +1
S -7.88537495 +1 -4.80260002 +1 2.87653347 +1
S -5.88358476 +1 -4.63759158 +1 0.23823116 +1
As -3.85102990 +1 0.65242012 +1 -0.90493956 +1
As -0.44442701 +1 2.02745789 +1 -0.12944121 +1
S -2.68783164 +1 2.41006501 +1 0.05576214 +1
S -0.70491008 +1 2.20202734 +1 -2.50328949 +1
S -2.86081917 +1 -1.00447374 +1 0.48647605 +1
As -2.26716649 +1 0.53830293 +1 -3.03808190 +1
S -0.74752836 +1 -1.09213499 +1 -2.11896520 +1
As 1.13701829 +1 -0.49385980 +1 -6.16086866 +1
S -1.17504012 +1 5.79981549 +1 -4.60158977 +1
As -1.27054124 +1 6.36998200 +1 -6.85062387 +1
As -1.41403652 +1 8.95706553 +1 -6.57585376 +1
S 0.83450852 +1 9.30079283 +1 -6.76575811 +1
S -1.14074865 +1 9.09932892 +1 -4.20311227 +1
S 0.93052141 +1 5.88808082 +1 -7.22327009 +1
As 1.95861209 +1 7.51577407 +1 -5.81831076 +1
As 0.38121352 +1 7.40350225 +1 -3.67996457 +1
As 3.17362373 +1 4.45118760 +1 -0.75326912 +1
S 1.25298595 +1 5.31606748 +1 -1.78656061 +1
As 4.73124329 +1 4.16370741 +1 -2.85093136 +1
As 1.27214245 +1 4.21910618 +1 -3.89842849 +1
S 3.32510414 +1 5.02702594 +1 -4.45452523 +1
S 1.99635281 +1 2.12625331 +1 -0.77762421 +1
As 1.67532849 +1 1.79381515 +1 -3.10183160 +1
S 4.00459425 +1 1.96732764 +1 -3.40773950 +1
As -6.71851213 +1 -2.49167101 +1 -3.92255176 +1
As -5.16008348 +1 -2.19994950 +1 -6.00946612 +1
As -3.25976660 +1 -2.61706907 +1 -2.89387364 +1
S -5.27205606 +1 -1.74050717 +1 -2.29385661 +1
S -3.20049680 +1 -1.45130566 +1 -4.96522318 +1
As -3.78898395 +1 -4.99504155 +1 -3.74211205 +1
S -6.10672584 +1 -4.73232162 +1 -3.42003287 +1
S -4.10542446 +1 -4.57664536 +1 -6.05601352 +1
As -2.06904529 +1 0.71295339 +1 -7.20752997 +1
As 1.33350479 +1 2.09440294 +1 -6.43302853 +1
S -0.91353954 +1 2.48143527 +1 -6.25941169 +1
S 1.07589528 +1 2.25838736 +1 -8.80733352 +1
S -1.07608563 +1 -0.93754875 +1 -5.80990334 +1
As -0.48408857 +1 0.59190930 +1 -9.34018964 +1
S 1.03488420 +1 -1.03458955 +1 -8.41624392 +1
Tv 7.60041092 +1 -0.11932502 +1 0.81334380 +1
Tv 3.56613612 +1 0.11553521 +1 -12.59042292 +1
Tv -0.25884495 +1 -13.74461088 +1 -0.13279994 +1
Optimized PM6 data set:
MERS=(1,2,1) GNORM=4 PM6
Realgar (AsS)
As -0.44371320 +1 -1.17151636 +1 -1.37386836 +1
S -2.93723901 +1 6.75390024 +1 3.04537682 +1
As -3.16191140 +1 6.00446801 +1 0.83613057 +1
As -3.10054363 +1 8.07948398 +1 -0.46988056 +1
S -0.77720628 +1 8.19283748 +1 -0.85828951 +1
S -2.36177198 +1 9.62578827 +1 1.40992035 +1
S -0.93990638 +1 4.99307325 +1 0.45892807 +1
As 0.38879158 +1 7.18525918 +1 0.93720548 +1
As -0.97461608 +1 8.22388120 +1 2.77985795 +1
As 1.60062926 +1 3.70648853 +1 5.83682475 +1
S -0.28585964 +1 5.29370667 +1 5.93351768 +1
As 3.00681491 +1 4.45033786 +1 3.89262042 +1
As -0.47158388 +1 5.80607244 +1 3.65521512 +1
S 1.80417093 +1 6.64718106 +1 3.18832586 +1
S 0.13680862 +1 2.23117058 +1 4.63397992 +1
As -0.52829682 +1 3.59586339 +1 2.59206971 +1
S 1.78466173 +1 3.31505554 +1 2.21560925 +1
As -8.19000241 +1 -2.34551642 +1 1.84917037 +1
As -6.83551482 +1 -3.38305216 +1 0.00589702 +1
As -4.64795217 +1 -1.15193719 +1 1.93581967 +1
S -6.87517312 +1 -0.14898872 +1 2.30971873 +1
S -4.87675748 +1 -1.90027897 +1 -0.27352747 +1
As -4.70273527 +1 -3.23111117 +1 3.23761920 +1
S -7.02425156 +1 -3.35051203 +1 3.64318236 +1
S -5.44327363 +1 -4.78542107 +1 1.36596027 +1
As -3.91473165 +1 0.18698668 +1 -1.62274198 +1
As -0.38478051 +1 1.04360662 +1 -0.32293680 +1
S -2.69758613 +1 1.33488725 +1 0.04760566 +1
S -1.04255279 +1 2.40527509 +1 -2.36415940 +1
S -2.72693943 +1 -2.00740340 +1 -0.90588517 +1
As -2.50009209 +1 0.93019057 +1 -3.56720719 +1
S -0.61529339 +1 -0.66460113 +1 -3.65479452 +1
As 1.07288249 +1 -1.55278547 +1 -7.50998543 +1
S -1.43604762 +1 6.37029539 +1 -3.08372054 +1
As -1.65037984 +1 5.63169811 +1 -5.29843946 +1
As -1.59005402 +1 7.71350378 +1 -6.59236179 +1
S 0.73262409 +1 7.83459540 +1 -6.98648831 +1
S -0.85140391 +1 9.25893056 +1 -4.71352726 +1
S 0.57505306 +1 4.61821641 +1 -5.67538035 +1
As 1.88941781 +1 6.81084253 +1 -5.19834786 +1
As 0.52833933 +1 7.84358417 +1 -3.35230010 +1
As 3.09004679 +1 3.34037291 +1 -0.28906651 +1
S 1.20206446 +1 4.92157435 +1 -0.19022224 +1
As 4.49917703 +1 4.07619566 +1 -2.23519835 +1
As 1.02162991 +1 5.43249568 +1 -2.46860979 +1
S 3.30282800 +1 6.27018436 +1 -2.94011172 +1
S 1.63079403 +1 1.86215708 +1 -1.49286081 +1
As 0.96971239 +1 3.22303718 +1 -3.53623823 +1
S 3.28222636 +1 2.93583141 +1 -3.91083931 +1
As -6.66931122 +1 -2.71744700 +1 -4.27718043 +1
As -5.30251723 +1 -3.74701932 +1 -6.12118607 +1
As -3.12509402 +1 -1.53521747 +1 -4.17596804 +1
S -5.35613051 +1 -0.52759901 +1 -3.80721142 +1
S -3.34018804 +1 -2.28016914 +1 -6.38704101 +1
As -3.19299578 +1 -3.61196119 +1 -2.87019369 +1
S -5.51754437 +1 -3.73136776 +1 -2.47866780 +1
S -3.93139191 +1 -5.16147913 +1 -4.75327907 +1
As -2.40487491 +1 -0.19218529 +1 -7.75352008 +1
As 1.12958201 +1 0.65659091 +1 -6.44689503 +1
S -1.18342803 +1 0.94575274 +1 -6.08013386 +1
S 0.46688777 +1 2.02540850 +1 -8.48793901 +1
S -1.20239733 +1 -2.38833044 +1 -7.03999915 +1
As -0.99562229 +1 0.55749367 +1 -9.69780555 +1
S 0.87786905 +1 -1.03815709 +1 -9.78733414 +1
Tv 6.88626476 +1 -0.21169437 +1 -0.49672418 +1
Tv 3.00699799 +1 -0.75210572 +1 -12.25114217 +1
Tv -0.37446905 +1 -13.91245787 +1 0.77347507 +1