18 Ethybenzene; TM optimized def2-QZVP pbe structure; l C -2.2693535 -0.0000389 -0.2398724 C -1.5797056 -1.2063053 -0.1005171 C -0.2110721 -1.2030110 0.1749198 C 0.4952604 0.0000401 0.3167968 C -0.2111286 1.2030501 0.1748811 C -1.5797652 1.2062634 -0.1005510 H -3.3389696 -0.0000690 -0.4503195 H -2.1102702 -2.1538484 -0.2012097 H 0.3195630 -2.1509209 0.2885225 H 0.3194582 2.1509892 0.2884519 H -2.1103902 2.1537683 -0.2012753 C 2.8147071 -0.0000376 -0.7147854 C 1.9829690 0.0000498 0.5777693 H 2.5926203 -0.8860058 -1.3248301 H 2.5930639 0.8861475 -1.3246747 H 3.8904081 -0.0003286 -0.4914695 H 2.2473809 -0.8820350 1.1803103 H 2.2474159 0.8821780 1.1802303 3 Ozon; experimental structure from HCP92; s O 0.0000 0.0000 0.0000 O 1.0869 0.0000 0.6600 O -1.0869 0.0000 0.6600 2 Boron nitride; experimental structure from HCP92; s B 0.0000 0.0000 0.0000 N 0.0000 0.0000 1.281 14 Buthane; TM def2-QZVP pbe optimized structure; m C -0.5698992 0.0010721 -0.5106280 C -1.9574388 -0.0010272 0.1310139 C 0.5699130 0.0010684 0.5106802 H -2.1019869 -0.8898549 0.7620598 H -2.1011958 0.8826120 0.7695094 H -2.7542204 0.0025732 -0.6252247 H -0.4643309 -0.8776931 -1.1680830 H -0.4658369 0.8818734 -1.1655696 H 0.4658491 0.8818113 1.1656828 H 0.4644008 -0.8777422 1.1680681 C 1.9574251 -0.0010272 -0.1310574 H 2.7542844 0.0069401 0.6250702 H 2.1035257 -0.8919972 -0.7587064 H 2.0995094 0.8804516 -0.7729107 15 Tuloene; structure from HCP92; l C -1.091600 -0.874900 0.000000 C 0.211900 -1.382800 0.000000 C 1.303400 -0.507900 0.000000 C 1.091600 0.874900 0.000000 C -0.211900 1.382700 0.000000 C -1.303500 0.507800 0.000000 H -1.957699 -1.569142 0.000000 H 0.380087 -2.479984 0.000000 H 1.957699 1.569142 0.000000 H -0.380072 2.479886 0.000000 H -2.337729 0.910876 0.000000 C 2.723481 -1.061023 0.000000 H 3.397184 -0.350813 0.523286 H 2.739366 -2.039786 0.523326 H 3.068240 -1.195306 -1.046523 13 Phenol; structure form HCP92; l C -1.046085 -0.892147 -0.000000 C 0.257414 -1.400049 0.000000 C 1.331097 -0.503372 -0.000000 C 1.091601 0.874901 -0.000000 C -0.121202 1.347367 0.000000 C -1.230130 0.494536 0.000000 H -1.874522 -1.578781 0.001032 H 0.431625 -2.467932 0.001287 H 2.336451 -0.886828 0.000832 H 1.937051 1.553332 -0.000803 O -0.312498 2.697885 -0.001272 H -2.244385 0.877082 -0.000405 H -1.251130 2.879281 -0.002039 11 Pyridine; expoerimental from HCP92; l N 0.000000 0.000000 0.000000 C -0.476428 -1.252444 0.000000 C -0.903103 0.989952 0.000000 C -2.282876 0.784403 0.000000 C -1.835282 -1.567988 0.000000 C -2.760265 -0.525306 0.000000 H -0.532213 2.008528 0.000000 H 0.266630 -2.041697 0.000000 H -2.958369 1.628364 0.000000 H -2.153556 -2.601071 0.000000 H -3.818275 -0.726658 0.000000 4 Tetracarbon; experimental structure from weltner89 (calculated); m C 1.2247 0.0000 0.0000 C -1.2247 0.0000 0.0000 C 0.0000 -0.7286 0.0000 C 0.0000 0.7286 0.0000 2 Phosphorus dimer; experimental structure from HCP92; s P 0.0000 0.0000 0.0000 P 0.0000 0.0000 1.8931 2 Silver dimer; experimental structure form simard01; s Ag 0 0 0 Ag 0 0 2.5335 2 Copper dimer; experimental structure form HCP92; s Cu 0.0 0.0 0.0 Cu 0.0 0.0 2.2197 3 Carbon dioxide; experimental structure from HCP92; s O 0.0000 0.0000 1.16 C 0.0000 0.0000 0.0000 O 0.0000 0.0000 -1.16 2 Beryllium monoxide; experimental structure from HCP92; s Be 0.0000 0.0000 0.0000 O 0.0000 0.0000 1.3308 2 Magnesium monoxide; experimental structure from HCP92; s Mg 0.0000 0.0000 0.0000 O 0.0000 0.0000 1.749 4 Borane; experimental structure from HCP92; s B 0.0000 0.0000 0.0000 H 0.0000 0.0000 1.19 H 0.0000 1.0306 -0.595 H 0.0000 -1.0306 -0.595 2 Hydrogen; experimental structure from HCP92; s H 0.0000 0.0000 0.0000 H 0.0000 0.0000 0.74144 2 Fluoroborane; experimental structure from HCP92; s B 0.0000 0.0000 0.0000 F 0.0000 0.0000 1.2626 2 Lithium dimer; experimental structure from HCP92; s Li 0.0000 0.0000 0.0000 Li 0.0000 0.0000 2.6729 17 Pentasilane; def2-QZVP pbe optimized; m Si -0.0048335 -3.8969717 -0.5238439 H 1.1887767 -3.9134075 -1.4252499 H 0.0223993 -5.1288186 0.3252902 H -1.2385400 -3.9282984 -1.3688912 Si 0.0104464 -1.9536989 0.7969029 Si -0.0004053 0.0000130 -0.5100885 H -1.1904082 -1.9457891 1.6943990 H 1.2296666 -1.9529052 1.6693294 Si -0.0104987 1.9536727 0.7969268 H -1.2088685 -0.0034247 -1.3978287 H 1.2088478 0.0037073 -1.3964714 Si 0.0051940 3.8969653 -0.5238481 H -0.0191436 5.1288161 0.3253672 H 1.2377333 3.9262510 -1.3707348 H -1.1896928 3.9156075 -1.4234610 H 1.1910193 1.9496877 1.6935745 H -1.2290887 1.9491200 1.6702050 8 Disilane; structure form HCP92; m Si 0.000000 0.000000 -1.165500 Si 0.000000 0.000000 1.165500 H 1.399330 0.000000 1.683128 H -1.399330 0.000000 -1.683128 H 0.699500 1.211600 -1.683128 H 0.699500 -1.211600 -1.683128 H -0.699500 -1.211600 1.683128 H -0.699500 1.211600 1.683128 3 Carbon oxyselenide; Experimental structure from HCP92; s O 0.0000 0.0000 1.159 C 0.0000 0.0000 0.0000 Se 0.0000 0.0000 -1.709 2 Gallium monochloride; experimental structure from HCP92; s Ga 0.0000 0.0000 0.0000 Cl 0.0000 0.0000 2.2017 2 Phosphorus mononitride; experimental structure from HCP92; s P 0.0000 0.0000 0.0000 N 0.0000 0.0000 1.49087 8 Diborane6; experimental structure from HCP92; m B 0.0000 0.0000 0.8870 B 0.0000 0.0000 -0.8870 H 0.9960 0.0000 0.0000 H -0.9960 0.0000 0.0000 H 0.0000 1.0408 1.4639 H 0.0000 -1.0408 1.4639 H 0.0000 1.0408 -1.4639 H 0.0000 -1.0408 -1.4639 2 Arsenic dimer; experimental structure from HCP92; s As 0.0000 0.0000 0.0000 As 0.0000 0.0000 2.1026 2 Sodium dimer; experimental structure from HCP92; s Na 0.0000 0.0000 0.0000 Na 0.0000 0.0000 3.0789 2 Dipotassium; experimental structure form HCP92; s K 0.0000 0.0000 0.0000 K 0.0000 0.0000 3.9051 2 Dirubidium; experimental structure from JANAF; s Rb 0.0000 0.0000 0.0000 Rb 0.0000 0.0000 4.12256 6 Hydrazene; experimental structure from HCP92; m N 0.0000 0.7230 -0.1123 N 0.0000 -0.7230 -0.1123 H -0.4470 1.0031 0.7562 H 0.4470 -1.0031 0.7562 H 0.9663 1.0031 0.0301 H -0.9663 -1.0031 0.0301 12 Hexafluorobenzene; esperimental structure form hellwege76; l C -1.092692 -0.875775 0.000000 C 0.212112 -1.384183 0.000000 C 1.304703 -0.508408 0.000000 C 1.092692 0.875775 0.000000 C -0.212112 1.384083 0.000000 C -1.304804 0.508308 0.000000 F -2.126549 -1.704487 0.000000 F 0.412876 -2.693885 0.000000 F 2.539354 -0.989305 0.000000 F 2.126549 1.704487 0.000000 F -0.412858 2.693787 0.000000 F -2.539356 0.989457 0.000000 4 Sodium tetramer; TM QZVP pbe optimized; s Na 0.0002445 -0.0998053 1.5471126 Na -0.0002444 3.1776586 0.0486374 Na 0.0002444 0.0997722 -1.5472150 Na -0.0002444 -3.1776254 -0.0485350 6 Sodium hexamer; TM def2-QZVP PBE optimized; m Na -2.4732949 -1.7969539 -0.2367313 Na -2.4732949 1.7969539 -0.2367313 Na 0.9447146 -2.9075325 -0.2367313 Na 0.9447146 2.9075325 -0.2367313 Na 3.0571606 0.0000000 -0.2367313 Na 0.0000000 0.0000000 1.1836565 3 Carbon oxysulfide; Experimental structure from HCP92; s O 0.0000 0.0000 1.1578 C 0.0000 0.0000 0.0000 S 0.0000 0.0000 -1.5601 4 Formaldehyde; experimental structure from HCP92; s C 0.0000 0.0000 0.0000 O 0.0000 0.0000 1.208 H 0.9490 0.0000 -0.5873 H -0.9490 0.0000 -0.5873 5 Carbon tetraiodide; experimental structure from HCP92; m C 0.0000 0.0000 0.0000 I 1.2411 -1.2411 1.2411 I -1.2411 1.2411 1.2411 I -1.2411 -1.2411 -1.2411 I 1.2411 1.2411 -1.2411 11 Cyclopentadiene; experimental structure from HCP92; l C 0.735000 0.000000 0.000000 C -0.735000 0.000000 0.000000 C 1.180760 0.000000 1.265805 C -1.180760 0.000000 1.265805 C -0.003091 0.000000 2.209296 H 2.228506 0.000000 1.566354 H 1.364644 0.000000 -0.889746 H -1.364960 0.000000 -0.889523 H -2.228838 0.000000 1.565193 H -0.001086 0.885447 2.844969 H -0.005702 -0.882815 2.848618 3 Copper cyanide; Experimental structure from HCP92; s C 0.0000 0.0000 0.0000 N 0.0000 0.0000 1.158 Cu 0.0000 0.0000 -1.832 5 Carbon tetrabromide; experimental structure from HCP92; m C 0.0000 0.0000 0.0000 Br 1.1172 -1.1172 1.1172 Br -1.1172 1.1172 1.1172 Br -1.1172 -1.1172 -1.1172 Br 1.1172 1.1172 -1.1172 5 Carbon tetrachloride; experimental structure from HCP92; m C 0.0000 0.0000 0.0000 Cl 1.0202 -1.0202 1.0202 Cl -1.0202 1.0202 1.0202 Cl -1.0202 -1.0202 -1.0202 Cl 1.0202 1.0202 -1.0202 8 Urea; experimental structure from godfrey97; m O 0.0000 1.3049 0.0000 C 0.0000 0.0838 0.0000 N 1.1603 -0.6595 0.0000 N -1.1603 -0.6595 -0.0000 H 1.1383 -1.5964 0.3424 H 1.9922 -0.0940 0.1760 H -1.1383 -1.5964 -0.3424 H -1.9922 -0.0940 -0.1760 6 Vynil bromide; experimental structure from HCP92; m C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.325600 H -0.895976 0.000000 -0.602298 H -0.894897 0.000000 1.927173 H 0.908386 0.000000 -0.581003 Br 1.357668 0.000000 2.194533 6 Vynil iodide; experimental structure from HCP92; m C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.328000 H -0.903971 0.000000 -0.595154 H -0.899347 0.000000 1.924168 H 0.912883 0.000000 -0.577101 I 1.747544 0.000000 2.461568 15 Ethoxy ethane; experimental structure from kuc98; l O 0.0000 0.0000 0.2696 C 0.0000 1.1705 -0.5184 C 0.0000 -1.1705 -0.5184 C 0.0000 2.3716 0.4082 C 0.0000 -2.3716 0.4082 H -0.8879 1.1870 -1.1676 H 0.8879 1.1870 -1.1676 H 0.8879 -1.1870 -1.1676 H -0.8879 -1.1870 -1.1676 H 0.0000 3.2961 -0.1729 H 0.0000 -3.2961 -0.1729 H 0.8840 2.3552 1.0456 H -0.8840 2.3552 1.0456 H -0.8840 -2.3552 1.0456 H 0.8840 -2.3552 1.0456 14 Aniline; Structure from HCP92; l C -1.086143 -0.870526 0.000000 C 0.210840 -1.375886 0.000000 C 1.296883 -0.505360 0.000000 C 1.086142 0.870526 0.000000 C -0.210841 1.375786 0.000000 C -1.296983 0.505261 0.000000 H -1.932704 -1.548451 0.000000 H 0.374980 -2.447943 0.000000 H 2.307474 -0.899002 0.000000 H 1.932383 1.548850 0.000000 H -2.307832 0.898242 0.000000 N -0.428501 2.790157 0.000000 H 0.323567 3.340664 0.346569 H -1.327164 3.070170 0.333980 16 Cyclooctatetraene; experimental structure from krummli08, l C -0.2627 -1.6663 0.3833 C 1.0331 -1.3409 0.3827 C -1.0297 1.3407 0.3845 C 0.2630 1.6666 0.3835 C -1.3424 -1.0272 -0.3796 C 1.6770 -0.2635 -0.3837 C -1.6841 0.2615 -0.3911 C 1.3455 1.0312 -0.3823 H -0.5690 -2.5492 0.9659 H 1.7214 -1.9720 0.9656 H -1.7184 1.9710 0.9702 H 0.5706 2.5481 0.9698 H -1.9688 -1.7275 -0.9575 H 2.5603 -0.5678 -0.9650 H -2.5689 0.5611 -0.9710 H 1.9751 1.7236 -0.9613 2 Carbon monoxide; experimental structure from HCP92; s C 0.0000 0.0000 0.0000 O 0.0000 0.0000 1.283 9 Ethanol; Experimental structure from cou98; m C 1.1879 -0.3829 0.0000 C 0.0000 0.5526 0.0000 O -1.1867 -0.2472 0.0000 H -1.9237 0.3850 0.0000 H 2.0985 0.2306 0.0000 H 1.1184 -1.0093 0.8869 H 1.1184 -1.0093 -0.8869 H -0.0227 1.1812 0.8852 H -0.0227 1.1812 -0.8852 5 Formic Acid; experimental structure from HCP92; m O 0.9858 0.0000 2.0307 H -1.0241 0.0000 1.7361 C 0.0000 0.0000 1.3430 O 0.0000 0.0000 0.0000 H 0.9329 0.0000 -0.2728 15 Thymine; TM optimized def2-QZVP pbe; l C 0.5676469 0.0000748 -1.1919386 C 1.5304659 0.0002388 -0.2353148 H 2.5926489 0.0003404 -0.4816273 C -0.8332110 0.0000968 -0.7623841 O -1.8038589 0.0001316 -1.5105895 N -1.0160281 0.0001744 0.6372389 H -1.9813565 0.0002431 0.9610129 C -0.0490742 0.0002212 1.6309425 O -0.2873837 -0.0005911 2.8289393 N 1.2432728 0.0002954 1.1110067 H 1.9834347 0.0004963 1.8040615 C 0.8557798 -0.0004840 -2.6602502 H 1.9357502 -0.0001999 -2.8533074 H 0.4097225 0.8785617 -3.1465795 H 0.4104462 -0.8804337 -3.1455944 12 Uracil; TM def2-QZVP optimized pbe structure; l H 1.7181113 -0.0000002 -2.1244327 C 1.1438667 -0.0000001 -1.2038069 C 1.7446080 -0.0000000 0.0097511 H 2.8271212 -0.0000001 0.1298240 C -0.3090145 0.0000000 -1.2970091 O -0.9725128 -0.0000001 -2.3249912 N -0.9523747 0.0000001 -0.0343227 H -1.9701793 0.0000002 -0.0511160 C -0.3751368 0.0000001 1.2248796 O -0.9991833 -0.0000001 2.2733353 N 1.0223980 0.0000001 1.1766034 H 1.4813173 0.0000001 2.0806653 6 Methanol; experimental structure from HCP92; m C -0.722791 -0.007039 0.000000 O 0.701687 0.011691 0.000000 H -1.022488 -1.059189 0.000000 H -1.162308 0.455180 -0.888335 H -1.148266 0.468270 0.888264 H 0.990233 0.911667 0.000000 13 Cytosine; TM def2-QZVP pbe optimized; l H -2.0638946 1.7581987 -0.0048606 C -1.1537688 1.1649096 0.0014411 C 0.0751951 1.7542640 0.0005025 H 0.2153507 2.8348293 0.0000624 N 1.1910674 0.9892600 -0.0011780 H 2.1178150 1.4035814 -0.0026938 C 1.1663885 -0.4437838 -0.0000952 O 2.2347026 -1.0410121 -0.0014923 N -0.0756682 -1.0234974 0.0071744 C -1.1667470 -0.2723068 0.0031814 N -2.3615150 -0.9269214 -0.0250037 H -2.3405765 -1.9329874 0.0897975 H -3.2271802 -0.4358623 0.1455697 12 Benzene; experimental structure from HCP92; l C 0.0000 1.3990 0.0000 C 1.2115 0.6995 0.0000 C 1.2115 -0.6995 0.0000 C 0.0000 -1.3990 0.0000 C -1.2115 -0.6995 0.0000 C -1.2115 0.6995 0.0000 H 0.0000 2.5000 0.0000 H 2.1651 1.2500 0.0000 H 2.1651 -1.2500 0.0000 H 0.0000 -2.5000 0.0000 H -2.1651 -1.2500 0.0000 H -2.1651 1.2500 0.0000 15 Adenine; TM optimized def2-QZVP pbe; l C -0.7843450 0.0024660 0.6854944 C 0.5301823 0.0009168 0.1951947 N -1.9138024 0.0022584 -0.0334730 C -1.6479109 -0.0019330 -1.3472026 H -2.5169904 -0.0044917 -2.0095241 N -0.4540095 -0.0051210 -1.9657824 C 0.6617763 -0.0009654 -1.2107858 N 1.8686255 0.0181736 -1.8266445 H 2.7131398 -0.0801668 -1.2801876 H 1.9011412 -0.0813319 -2.8324875 N 1.4556976 -0.0028403 1.2254693 H 1.1016503 -0.0046108 3.3314279 C 0.7173645 -0.0023279 2.3155892 N -0.6380338 0.0012265 2.0572467 H -1.3931273 0.0022322 2.7328517 16 Guanine; TM optimized def2-QZVP pbe functional; l C -0.8909136 0.0022495 0.4879726 C 0.4648657 0.0066008 0.8428894 N -1.4589692 0.0149180 -0.7432767 C -0.5646417 0.0081792 -1.7097505 N 0.6167192 0.0012409 2.2159144 H -0.8858269 -0.0099074 3.7340662 C -0.6098052 -0.0051706 2.6839376 N -1.5660059 -0.0044593 1.6825133 H -2.5739287 -0.0104122 1.7887665 C 1.4519352 0.0039931 -0.2048012 O 2.6727207 -0.0060475 -0.1670731 N 0.7873252 0.0064149 -1.4864710 H 1.4327355 -0.0565403 -2.2706380 N -0.9871915 -0.0557168 -3.0197562 H -1.9795941 0.1251659 -3.1279347 H -0.4045996 0.3813093 -3.7247680 5 Methane; experimental structure from HCP92; m C 0.0000 0.0000 0.0000 H 0.6276 -0.6275 0.6276 H -0.6276 0.6276 0.6276 H -0.6276 -0.6276 -0.6276 H 0.6276 0.6276 -0.6276 8 Ethane; experimental structure from HCP92; m C 0.000100 0.765700 0.000000 C -0.000100 -0.769300 0.000000 H -0.134892 1.160801 -1.011192 H -0.808178 1.160889 0.622373 H 0.943359 1.160660 0.388723 H 0.808348 -1.164489 -0.622151 H 0.134598 -1.164401 1.011231 H -0.943239 -1.164260 -0.389014 6 Ethylene; experimental structure from HCP92; s C 0.0000 0.0000 0.0000 C 0.0000 0.0000 1.3290 H 0.9235 0.0000 -0.5637 H -0.9235 0.0000 -0.5637 H 0.9235 0.0000 1.8927 H -0.9235 0.0000 1.8927 4 Acetylene; experimental structure from HCP92; s C 0.0000 0.0000 0.6015 C 0.0000 0.0000 -0.6015 H 0.0000 0.0000 1.6615 H 0.0000 0.0000 -1.6615 3 Hydrogen cyanide; Experimental structure form HCP92; s C 0.0000 0.0000 0.0000 H 0.0000 0.0000 1.0655 N 0.0000 0.0000 -1.1532 11 Propane; experimental structure form hellwege76; m C 0.0000 0.5863 -0.0000 C -1.2681 -0.2626 0.0000 C 1.2681 -0.2626 -0.0000 H 0.0000 1.2449 0.8760 H -0.0003 1.2453 -0.8758 H -2.1576 0.3742 0.0000 H 2.1576 0.3743 0.0000 H -1.3271 -0.9014 0.8800 H -1.3271 -0.9014 -0.8800 H 1.3271 -0.9014 -0.8800 H 1.3272 -0.9014 0.8800 1 Krypton; atom; s Kr 0.0 0.0 0.0 1 Neon; atom; s Ne 0.0 0.0 0.0 1 Argon; atom; s Ar 0.0 0.0 0.0 1 Helium; atom; s He 0.0 0.0 0.0 1 Xenon; atom; s Xe 0.0 0.0 0.0 3 Sulfer dioxide; experimental structure from HCP92; m S 0.0000 0.0000 0.0000 O 1.2349 0.0000 0.7226 O -1.2349 0.0000 0.7226 6 Vynil chloride; experimental structure from HCP92; m C -0.554265 -0.445361 0.111076 C 0.372254 0.438035 -0.234540 H -1.322093 -0.210763 0.831940 H -0.543697 -1.425246 -0.340536 H 1.153254 0.241370 -0.951543 Cl 0.440430 2.028766 0.431795 6 Vynil fluoride; experimental structure from HCP92; m C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.321000 H -0.942589 0.000000 -0.521841 H -0.874292 0.000000 1.955045 H 0.922424 0.000000 -0.561725 F 1.142469 0.000000 2.026603 7 Acetaldehyde; structure from HCP 92;m C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.515000 O 1.001953 0.000000 2.193373 H -1.019805 0.000000 1.997060 H -0.905700 -0.522900 -0.363000 H 0.000000 1.045800 -0.363000 H 0.905700 -0.522900 -0.363000 3 Carbon disulfide; experimental structure from HCP95; s C 0.0000 0.0000 0.0000 S 0.0000 0.0000 1.5526 S 0.0000 0.0000 -1.5526 9 Cyclopropane; experimental structure from HCP92; m C 0.036473 0.859901 -0.182257 C -0.275674 -0.564282 -0.600227 C 0.268426 -0.283892 0.786852 H -0.412409 -0.380348 1.623541 H 1.285827 -0.580215 1.010404 H -0.796804 1.523474 0.013213 H 0.896783 1.350428 -0.620593 H -1.331415 -0.803627 -0.632093 H 0.315621 -1.079884 -1.346828 5 Carbon tetrafluoride; experimental structure from HCP92; m C 0.0000 0.0000 0.0000 F 0.7638 -0.7638 0.7638 F -0.7638 0.7638 0.7638 F -0.7638 -0.7638 -0.7638 F 0.7638 0.7638 -0.7638 2 Iodine; experimental structure from HCP92; s I 0.0000 0.0000 0.0000 I 0.0000 0.0000 2.6663 2 Lithium hydride; experimental structure from HCP92; s Li 0.0000 0.0000 0.0000 H 0.0000 0.0000 1.5949 2 Hydrogen chloride; experimental structure from HCP92; s H 0.0000 0.0000 0.0000 Cl 0.0000 0.0000 1.2746 2 Sodium chloride; experimental structure from HCP92; s Na 0.0000 0.0000 0.0000 Cl 0.0000 0.0000 2.3609 2 Hydrogen fluoride; experimental structure from HCP92; s H 0.0000 0.0000 0.0000 F 0.0000 0.0000 0.9169 4 Amonia; experimental structure from HCP92; s N 0.0000 0.0000 0.0000 H 0.0000 -0.9377 -0.3816 H 0.8121 0.4689 -0.3816 H -0.8121 0.4689 -0.3816 2 Potassium hydride; experimental structure from HCP92; s K 0.0000 0.0000 0.0000 H 0.0000 0.0000 2.244 4 Hydrogen peroxide; experimental structure from HCP92; s O 0.0000 0.7375 -0.0528 O 0.0000 -0.7375 -0.0528 H 0.8190 0.8170 0.4220 H -0.8190 -0.8170 0.4220 2 Bromine; experimental structure from HCP92; s Br 0.0000 0.0000 0.0000 Br 0.0000 0.0000 2.2811 2 Nitrogen; experimental structure from HCP92; s N 0.0000 0.0000 0.0000 N 0.0000 0.0000 1.0977 3 Water; experimental structure from HCP92; s O 0.0000 0.0000 0.0000 H 0.7571 0.0000 0.5861 H -0.7571 0.0000 0.5861 2 Potassium bromide; experimental structure from HCP92; s Br 0.0000 0.0000 0.0000 K 0.0000 0.0000 2.8208 2 Fluorine; experimental structure from HCP92; s F 0.0000 0.0000 0.0000 F 0.0000 0.0000 1.4119 2 Chlorine; experimental structure from HCP92; s Cl 0.0000 0.0000 0.0000 Cl 0.0000 0.0000 1.9878 5 Germane; experimental structure from HCP92; m Ge 0.0000 0.0000 0.0000 H 0.8805 -0.8805 0.8805 H -0.8805 0.8805 0.8805 H -0.8805 -0.8805 -0.8805 H 0.8805 0.8805 -0.8805 4 Hydrogen azide; experimental structure from HCP92; s H -0.9585 0.0000 -0.3338 N 0.0000 0.0000 0.0000 N 0.0000 0.0000 1.2450 N 0.1617 0.0000 2.3674 3 Hydrogen sulfide; experimental structure from HCP92; s S 0.0000 0.0000 0.0000 H 0.9617 0.0000 0.9268 H -0.9617 0.0000 0.9268 3 Magnesium fluoride; experimental structure from HCP92; s F 0.0000 0.0000 1.771 Mg 0.0000 0.0000 0.0000 F 0.0000 0.0000 -1.771 5 Sulfer tetrafluoride; experimental structure from tolles61; m S 0.0000 0.0000 0.3726 F 0.0000 1.6430 0.2731 F 0.0000 -1.6430 0.2731 F 1.1969 0.0000 -0.6044 F -1.1969 0.0000 -0.6044 5 Titanium fluoride; experimental structure from HCP92; m Ti 0.0000 0.0000 0.0000 F 1.0127 -1.0127 1.0127 F -1.0127 1.0127 1.0127 F -1.0127 -1.0127 -1.0127 F 1.0127 1.0127 -1.0127 4 Aluminum trifluoride; experimental structure from HCP92; s Al 0.0000 0.0000 0.0000 F 0.0000 0.0000 1.633 F 0.0000 1.4142 -0.8165 F 0.0000 -1.4142 -0.8165 4 Aluminum triiodide; experimental structure from HCP92; s Al 0.0000 0.0000 0.0000 I 0.0000 0.0000 2.461 I 0.0000 2.1313 -1.2305 I 0.0000 -2.1313 -1.2305 4 Arsine; experimental structure from HCP92; s As 0.0000 0.0000 0.0000 H 0.0000 1.2561 0.8398 H 1.0878 -0.6281 0.8398 H -1.0878 -0.6281 0.8398 3 Magnesium chloride; experimental structure from HCP92; s Mg 0.0000 0.0000 0.0000 Cl 0.0000 0.0000 2.179 Cl 0.0000 0.0000 -2.179 2 Lithium fluoride; experimental structure from HCP92; s Li 0.0000 0.0000 0.0000 F 0.0000 0.0000 1.5639 4 Phosphine; experimental structure from HCP92; s P 0.0000 0.0000 0.0000 H 0.0000 -1.1932 -0.7717 H 1.0333 0.5966 -0.7717 H -1.0333 0.5966 -0.7717 5 Silane; experimental structure from HCP92; m Si 0.0000 0.0000 0.0000 H 0.8544 -0.8544 0.8544 H -0.8544 0.8544 0.8544 H -0.8544 -0.8544 -0.8544 H 0.8544 0.8544 -0.8544