1081 Cubic arsenic(iii) oxide (As2O3)
(Previous) 7-Methyl-1,3,5-triarsa-2,4,9-trithia-adamantane (MARSTA)
(Back) Elements:
As 4
O 6
(Z = 8)
(Periodic Table)
(Next) Selenium (Se) (ICSD 200685)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 11.07 11.07 11.07 90.00 90.00 90.00 1358.04 3.871 -314.5 calc'd using PM7
PM7: 9.69 9.68 9.68 88.61 88.55 88.59 906.50 5.799 -355.0 calc'd using PM7
PM6: 11.49 11.48 11.49 90.51 90.57 90.54 1515.98 3.467 -263.8 calc'd using PM6
X-Ray PM7 PM6
X-Ray data set:
Z=8 1SCF MERS=(1,1,1) GNORM=4
Cubic arsenic(iii) oxide (As2O3)
As 0.00000000 +1 0.00000000 +1 0.00000000 +1
As -5.97654006 +1 -3.43696226 +1 -2.02873374 +1
As -6.80680137 +1 1.09508022 +1 -2.02873374 +1
As -10.20969451 +1 -1.87039555 +1 -1.10402862 +1
As 2.38040250 +1 0.43608511 +1 2.12872478 +1
As 2.96118407 +1 -1.09585373 +1 -0.64684104 +1
As 2.38039205 +1 2.07441284 +1 -0.64684574 +1
As -5.39575852 +1 -4.96890108 +1 -4.80429958 +1
As -7.38759397 +1 0.28493567 +1 4.71463416 +1
As -12.59009035 +1 -3.94481603 +1 -0.45718760 +1
As -4.42640596 +1 3.16949879 +1 -2.67557560 +1
As -3.40288633 +1 -4.60380888 +1 3.70027153 +1
As -2.82210454 +1 -6.13574748 +1 0.92470562 +1
As -3.40289267 +1 -2.96547328 +1 0.92470565 +1
As -5.78328862 +1 -5.03989389 +1 1.57154704 +1
As -6.80680789 +1 2.73341591 +1 -4.80429957 +1
As -13.17088238 +1 -0.77454946 +1 -0.45719227 +1
As -6.80680198 +1 -2.88532728 +1 4.71463893 +1
As -3.01535735 +1 -4.53281420 +1 -2.67557495 +1
As -4.81393552 +1 3.09850397 +1 3.70027139 +1
As -4.23315381 +1 1.56656529 +1 0.92470550 +1
As -4.81394174 +1 4.73683952 +1 0.92470548 +1
As -7.19433779 +1 2.66241891 +1 1.57154689 +1
As -12.59009690 +1 -2.30648063 +1 -3.23275333 +1
As -7.38758995 +1 4.26535258 +1 -2.02873457 +1
As -5.39575322 +1 -6.60723499 +1 -2.02873388 +1
As -4.42640672 +1 -0.81090891 +1 4.06779734 +1
As -3.40288564 +1 -0.62340172 +1 -3.04310131 +1
As -2.82210401 +1 -2.15534050 +1 -5.81866715 +1
As -3.40289589 +1 1.01492635 +1 -5.81867163 +1
As -5.78328787 +1 -1.05948662 +1 -5.17182605 +1
O 0.68874951 +1 1.50021312 +1 -0.68390021 +1
O 3.17223165 +1 -0.79288882 +1 1.10141230 +1
O 3.17223157 +1 0.58114689 +1 -1.22639715 +1
O 0.68874902 +1 0.12617749 +1 1.64390903 +1
O 1.17584257 +1 -1.15862324 +1 -0.68390006 +1
O 2.68513797 +1 1.86594757 +1 1.10141197 +1
O -5.60225953 +1 0.34771265 +1 4.75168811 +1
O -5.70050609 +1 -6.39876364 +1 -3.77699681 +1
O -5.11516598 +1 -2.31112325 +1 4.75168813 +1
O -7.59864829 +1 3.96238562 +1 -3.77699750 +1
O -7.59864800 +1 -1.39205707 +1 5.29418505 +1
O -3.70411690 +1 -4.65899335 +1 -4.31949357 +1
O -5.09453913 +1 -3.53968036 +1 0.88764651 +1
O -2.61105699 +1 -5.83278254 +1 2.67295896 +1
O -2.61105730 +1 -4.45874695 +1 0.34514996 +1
O -5.09453954 +1 -4.91371631 +1 3.21545604 +1
O -4.60744571 +1 -6.19851677 +1 0.88764696 +1
O -3.09815054 +1 -3.17394613 +1 2.67295902 +1
O -4.19121103 +1 -3.37419242 +1 -1.99168367 +1
O -7.11155466 +1 -2.67685589 +1 2.96637598 +1
O -3.70411696 +1 -6.03302891 +1 -1.99168375 +1
O -13.38193632 +1 -1.07750803 +1 -2.20545004 +1
O -6.18759941 +1 -5.11396252 +1 -1.44918680 +1
O -5.11516633 +1 -0.93708818 +1 2.42387875 +1
O -6.50558833 +1 4.16263146 +1 0.88764678 +1
O -4.02210601 +1 1.86952983 +1 2.67295888 +1
O -4.02210634 +1 3.24356513 +1 0.34514982 +1
O -6.50558867 +1 2.78859632 +1 3.21545588 +1
O -6.01849451 +1 1.50379512 +1 0.88764637 +1
O -4.50919971 +1 4.52836622 +1 2.67295882 +1
O -5.60225915 +1 4.32812008 +1 -1.99168441 +1
O -12.89484271 +1 -3.73634487 +1 -2.20545064 +1
O -5.11516586 +1 1.66928343 +1 -1.99168434 +1
O -7.59864813 +1 -0.01802323 +1 2.96637649 +1
O -7.59864796 +1 2.58835001 +1 -1.44918750 +1
O -10.89845345 +1 -1.99657478 +1 -2.74794695 +1
O -5.09453849 +1 0.44072606 +1 -5.85572594 +1
O -2.61105610 +1 -1.85237584 +1 -4.07041381 +1
O -2.61105604 +1 -0.47834050 +1 -6.39822336 +1
O -5.09453835 +1 -0.93330908 +1 -3.52791615 +1
O -4.60744500 +1 -2.21810965 +1 -5.85572596 +1
O -3.09814985 +1 0.80646102 +1 -4.07041395 +1
O -11.38554795 +1 -0.71177390 +1 -0.42013769 +1
O -7.11155395 +1 1.30355104 +1 -3.77699595 +1
O -10.89845404 +1 -3.37061010 +1 -0.42013767 +1
O -6.18759834 +1 -3.73992859 +1 -3.77699596 +1
O -13.38193615 +1 -2.45154349 +1 0.12235943 +1
O -5.11516539 +1 3.04331914 +1 -4.31949423 +1
As -6.80680755 +1 -1.24699347 +1 1.93907377 +1
Tv 7.19433788 +1 1.31798847 +1 -8.31491904 +1
Tv 4.37223886 +1 8.76180151 +1 5.17182632 +1
Tv 7.19433732 +1 -6.64282772 +1 5.17182645 +1
Optimized PM7 data set:
MERS=(1,1,1) GNORM=4 Z=8
Cubic arsenic(iii) oxide (As2O3)
h=-314 hr=guess
As -0.80291822 +1 -0.16026328 +1 -0.05565766 +1
As -6.07518503 +1 -2.82210898 +1 -1.64489375 +1
As -6.65704719 +1 0.46425755 +1 -1.66768404 +1
As -9.40685421 +1 -1.70993616 +1 -1.04594514 +1
As 1.75331684 +1 0.31628233 +1 2.15586128 +1
As 2.34242150 +1 -1.29446043 +1 -0.77763392 +1
As 1.69496062 +1 2.04621166 +1 -0.77069730 +1
As -5.46002845 +1 -4.42266336 +1 -4.56347359 +1
As -7.26627489 +1 0.37948369 +1 4.15438393 +1
As -11.90693948 +1 -3.91928064 +1 -0.33192846 +1
As -4.09294775 +1 2.67486828 +1 -2.34848235 +1
As -3.51914280 +1 -4.06921508 +1 3.46427108 +1
As -2.94477167 +1 -5.65808045 +1 0.54041776 +1
As -3.55164939 +1 -2.33074592 +1 0.56431954 +1
As -6.11511706 +1 -4.54638121 +1 1.24433451 +1
As -6.68859856 +1 2.20116927 +1 -4.56677930 +1
As -12.54978954 +1 -0.57529929 +1 -0.32477645 +1
As -6.62910758 +1 -2.92928200 +1 4.13533159 +1
As -2.87252703 +1 -3.92234851 +1 -2.35363727 +1
As -4.75062703 +1 2.54972384 +1 3.45996779 +1
As -4.13755555 +1 0.95035817 +1 0.54091864 +1
As -4.80804098 +1 4.26741999 +1 0.54425481 +1
As -7.33653120 +1 2.05310472 +1 1.25084772 +1
As -11.95889512 +1 -2.18876096 +1 -3.25636957 +1
As -7.26468867 +1 3.79071128 +1 -1.64391413 +1
As -5.40017521 +1 -6.13620591 +1 -1.64747769 +1
As -4.08727097 +1 -0.72711650 +1 3.43256285 +1
As -3.51388863 +1 -0.65491072 +1 -2.32290988 +1
As -2.94358338 +1 -2.25303942 +1 -5.25877498 +1
As -3.58028459 +1 1.05824060 +1 -5.23858560 +1
As -6.12264742 +1 -1.14303389 +1 -4.53677259 +1
O -0.06125768 +1 1.40014573 +1 -0.81781471 +1
O 2.54941967 +1 -1.03320401 +1 1.08145945 +1
O 2.61352446 +1 0.48764343 +1 -1.35556817 +1
O -0.02035536 +1 0.02989434 +1 1.64552290 +1
O 0.46635841 +1 -1.33822225 +1 -0.79974056 +1
O 2.04471918 +1 1.84365085 +1 1.07617527 +1
O -5.36005756 +1 0.47381981 +1 4.17877911 +1
O -5.68821948 +1 -5.89684715 +1 -3.46418624 +1
O -4.83161918 +1 -2.30425789 +1 4.18412819 +1
O -7.39783579 +1 3.53078213 +1 -3.47884170 +1
O -7.45712192 +1 -1.37815834 +1 4.69582544 +1
O -3.64857051 +1 -4.09671607 +1 -4.08547572 +1
O -5.36530785 +1 -2.96087511 +1 0.48096688 +1
O -2.81273235 +1 -5.39583427 +1 2.37558853 +1
O -2.66147141 +1 -3.87717978 +1 0.01617438 +1
O -5.32814931 +1 -4.34872674 +1 2.96771225 +1
O -4.84768661 +1 -5.74140465 +1 0.48801818 +1
O -3.18378202 +1 -2.56202847 +1 2.38974420 +1
O -4.16044611 +1 -2.71765400 +1 -1.60264139 +1
O -7.00506036 +1 -2.70296399 +1 2.30968597 +1
O -3.61419318 +1 -5.47979072 +1 -1.57077432 +1
O -12.75581378 +1 -0.84338254 +1 -2.18353540 +1
O -6.32693003 +1 -4.59303211 +1 -1.10603152 +1
O -4.86007518 +1 -0.91374427 +1 1.67316022 +1
O -6.59584721 +1 3.61153008 +1 0.46965762 +1
O -3.93579814 +1 1.24765691 +1 2.37330725 +1
O -3.88225696 +1 2.72345612 +1 0.00102625 +1
O -6.56175157 +1 2.22169807 +1 2.98343477 +1
O -6.05190259 +1 0.84817676 +1 0.49694506 +1
O -4.52110502 +1 4.02363111 +1 2.36118061 +1
O -5.36175236 +1 3.86988510 +1 -1.59053807 +1
O -12.25513686 +1 -3.72513305 +1 -2.18286106 +1
O -4.84517344 +1 1.09050878 +1 -1.58590620 +1
O -7.48663695 +1 0.06838161 +1 2.31673348 +1
O -7.54852913 +1 2.00780361 +1 -1.12018415 +1
O -10.19565002 +1 -1.90136635 +1 -2.74632167 +1
O -5.37707976 +1 0.43411534 +1 -5.28827906 +1
O -2.72097707 +1 -1.94752397 +1 -3.41991160 +1
O -2.75090785 +1 -0.49453348 +1 -5.80269594 +1
O -5.34925749 +1 -0.95782051 +1 -2.77573479 +1
O -4.84995480 +1 -2.34484773 +1 -5.28266857 +1
O -3.20367182 +1 0.82262822 +1 -3.40833605 +1
O -10.67584136 +1 -0.53593410 +1 -0.30132662 +1
O -7.02658188 +1 0.69596202 +1 -3.49336105 +1
O -10.14893508 +1 -3.27400713 +1 -0.28441296 +1
O -6.27608848 +1 -3.11896235 +1 -3.47818413 +1
O -12.82098340 +1 -2.35993637 +1 0.25242857 +1
O -4.87703509 +1 2.47851861 +1 -4.07050251 +1
As -6.69695102 +1 -1.21778747 +1 1.21979223 +1
Tv 6.42880232 +1 1.16685430 +1 -7.15076845 +1
Tv 3.96548456 +1 7.60509424 +1 4.48388278 +1
Tv 6.40582700 +1 -5.69268272 +1 4.49801892 +1
Optimized PM6 data set:
Z=8 PM6 MERS=(1,1,1) GNORM=4
Cubic arsenic(iii) oxide (As2O3)
As -0.00307334 +1 0.00119039 +1 -0.00257624 +1
As -5.99557697 +1 -3.41976856 +1 -2.01482844 +1
As -6.81776837 +1 1.07474779 +1 -2.01435120 +1
As -10.20668746 +1 -1.87086462 +1 -1.10119881 +1
As 2.40143977 +1 0.43869614 +1 2.14087821 +1
As 2.98446072 +1 -1.10587101 +1 -0.65558808 +1
As 2.40190706 +1 2.08942252 +1 -0.65580366 +1
As -5.40278908 +1 -4.96813240 +1 -4.82371159 +1
As -7.40197402 +1 0.30158457 +1 4.72990798 +1
As -12.61135995 +1 -3.95993484 +1 -0.44866377 +1
As -4.40927999 +1 3.17678794 +1 -2.67074010 +1
As -3.39570744 +1 -4.60219110 +1 3.71946013 +1
As -2.80651889 +1 -6.15426189 +1 0.91058445 +1
As -3.39157034 +1 -2.94520063 +1 0.91026302 +1
As -5.80036302 +1 -5.04685442 +1 1.56712854 +1
As -6.81351339 +1 2.73217382 +1 -4.82329466 +1
As -13.19433615 +1 -0.76458403 +1 -0.44837443 +1
As -6.81086100 +1 -2.90903507 +1 4.72879696 +1
As -2.99730064 +1 -4.53140225 +1 -2.67017510 +1
As -4.80654301 +1 3.09820402 +1 3.71970031 +1
As -4.21454184 +1 1.54913645 +1 0.91087640 +1
As -4.80618490 +1 4.75710477 +1 0.90985058 +1
As -7.21234533 +1 2.66143611 +1 1.56637835 +1
As -12.61102515 +1 -2.30898017 +1 -3.24502817 +1
As -7.40378282 +1 4.28343338 +1 -2.01447899 +1
As -5.40319972 +1 -6.62753169 +1 -2.01400484 +1
As -4.40913771 +1 -0.80700808 +1 4.07766193 +1
As -3.39101499 +1 -0.62003698 +1 -3.02542244 +1
As -2.80784821 +1 -2.17195760 +1 -5.83366235 +1
As -3.39872301 +1 1.03849375 +1 -5.83329485 +1
As -5.80041987 +1 -1.06323404 +1 -5.18164635 +1
O 0.67627221 +1 1.52839835 +1 -0.70349050 +1
O 3.22681742 +1 -0.79734981 +1 1.10997113 +1
O 3.22508700 +1 0.58856944 +1 -1.24040127 +1
O 0.67567748 +1 0.12443076 +1 1.67377962 +1
O 1.17184431 +1 -1.18720205 +1 -0.70502201 +1
O 2.73887965 +1 1.88620028 +1 1.10962602 +1
O -5.58878426 +1 0.37186251 +1 4.79672256 +1
O -5.69438638 +1 -6.41581439 +1 -3.78338097 +1
O -5.09041700 +1 -2.33123102 +1 4.79133934 +1
O -7.60269487 +1 3.97997157 +1 -3.78331746 +1
O -7.59529466 +1 -1.39387034 +1 5.32079257 +1
O -3.67579451 +1 -4.67143186 +1 -4.34816360 +1
O -5.11984661 +1 -3.51205562 +1 0.86400621 +1
O -2.60756352 +1 -5.85023187 +1 2.67920006 +1
O -2.57173373 +1 -4.45334488 +1 0.31280520 +1
O -5.11585031 +1 -4.93924835 +1 3.24530500 +1
O -4.61998811 +1 -6.24493032 +1 0.88168073 +1
O -3.06811997 +1 -3.14212601 +1 2.68733810 +1
O -4.17904026 +1 -3.33878825 +1 -1.96712127 +1
O -7.14105417 +1 -2.71231854 +1 2.95193641 +1
O -3.67543199 +1 -6.06925874 +1 -1.98267255 +1
O -13.43610808 +1 -1.07291348 +1 -2.21394952 +1
O -6.22860778 +1 -5.12069730 +1 -1.41831786 +1
O -5.09187200 +1 -0.93240068 +1 2.39561095 +1
O -6.53402204 +1 4.19896433 +1 0.87835593 +1
O -3.98420684 +1 1.84779798 +1 2.68820788 +1
O -3.98170683 +1 3.24993024 +1 0.31377932 +1
O -6.53357233 +1 2.80165857 +1 3.24425696 +1
O -6.03107512 +1 1.46850743 +1 0.86343496 +1
O -4.51507578 +1 4.54545458 +1 2.67929271 +1
O -5.59041078 +1 4.37448810 +1 -1.98592638 +1
O -12.94803377 +1 -3.75696988 +1 -2.21421431 +1
O -5.08944057 +1 1.64170724 +1 -1.96821846 +1
O -7.63980055 +1 0.00020959 +1 2.95324865 +1
O -7.63833309 +1 2.58257405 +1 -1.41680949 +1
O -10.88567508 +1 -1.99369853 +1 -2.77732040 +1
O -5.11931779 +1 0.46097069 +1 -5.89545881 +1
O -2.57001508 +1 -1.87124218 +1 -4.05669224 +1
O -2.61435457 +1 -0.47686184 +1 -6.42511551 +1
O -5.11789111 +1 -0.93808766 +1 -3.49936446 +1
O -4.62110917 +1 -2.24216095 +1 -5.90109065 +1
O -3.06814081 +1 0.84100040 +1 -4.05666103 +1
O -11.38173634 +1 -0.68283781 +1 -0.39846513 +1
O -7.14115197 +1 1.27217299 +1 -3.79142817 +1
O -10.88585703 +1 -3.39849988 +1 -0.40104264 +1
O -6.22573354 +1 -3.71802000 +1 -3.79226364 +1
O -13.43505269 +1 -2.45930416 +1 0.13572062 +1
O -5.09319117 +1 3.06900977 +1 -4.34924146 +1
As -6.81874579 +1 -1.25042297 +1 1.92147556 +1
Tv 7.39864918 +1 1.36579462 +1 -8.68578536 +1
Tv 4.47116440 +1 9.10713732 +1 5.38277503 +1
Tv 7.41079883 +1 -6.94229857 +1 5.37256422 +1