851 lines
22 KiB
Plaintext
851 lines
22 KiB
Plaintext
18
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Ethybenzene; TM optimized def2-QZVP pbe structure; l
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C -2.2693535 -0.0000389 -0.2398724
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C -1.5797056 -1.2063053 -0.1005171
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C -0.2110721 -1.2030110 0.1749198
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C 0.4952604 0.0000401 0.3167968
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C -0.2111286 1.2030501 0.1748811
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C -1.5797652 1.2062634 -0.1005510
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H -3.3389696 -0.0000690 -0.4503195
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H -2.1102702 -2.1538484 -0.2012097
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H 0.3195630 -2.1509209 0.2885225
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H 0.3194582 2.1509892 0.2884519
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H -2.1103902 2.1537683 -0.2012753
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C 2.8147071 -0.0000376 -0.7147854
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C 1.9829690 0.0000498 0.5777693
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H 2.5926203 -0.8860058 -1.3248301
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H 2.5930639 0.8861475 -1.3246747
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H 3.8904081 -0.0003286 -0.4914695
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H 2.2473809 -0.8820350 1.1803103
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H 2.2474159 0.8821780 1.1802303
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3
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Ozon; experimental structure from HCP92; s
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O 0.0000 0.0000 0.0000
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O 1.0869 0.0000 0.6600
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O -1.0869 0.0000 0.6600
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2
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Boron nitride; experimental structure from HCP92; s
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B 0.0000 0.0000 0.0000
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N 0.0000 0.0000 1.281
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14
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Buthane; TM def2-QZVP pbe optimized structure; m
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C -0.5698992 0.0010721 -0.5106280
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C -1.9574388 -0.0010272 0.1310139
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C 0.5699130 0.0010684 0.5106802
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H -2.1019869 -0.8898549 0.7620598
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H -2.1011958 0.8826120 0.7695094
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H -2.7542204 0.0025732 -0.6252247
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H -0.4643309 -0.8776931 -1.1680830
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H -0.4658369 0.8818734 -1.1655696
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H 0.4658491 0.8818113 1.1656828
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H 0.4644008 -0.8777422 1.1680681
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C 1.9574251 -0.0010272 -0.1310574
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H 2.7542844 0.0069401 0.6250702
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H 2.1035257 -0.8919972 -0.7587064
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H 2.0995094 0.8804516 -0.7729107
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15
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Tuloene; structure from HCP92; l
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C -1.091600 -0.874900 0.000000
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C 0.211900 -1.382800 0.000000
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C 1.303400 -0.507900 0.000000
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C 1.091600 0.874900 0.000000
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C -0.211900 1.382700 0.000000
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C -1.303500 0.507800 0.000000
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H -1.957699 -1.569142 0.000000
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H 0.380087 -2.479984 0.000000
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H 1.957699 1.569142 0.000000
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H -0.380072 2.479886 0.000000
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H -2.337729 0.910876 0.000000
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C 2.723481 -1.061023 0.000000
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H 3.397184 -0.350813 0.523286
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H 2.739366 -2.039786 0.523326
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H 3.068240 -1.195306 -1.046523
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13
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Phenol; structure form HCP92; l
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C -1.046085 -0.892147 -0.000000
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C 0.257414 -1.400049 0.000000
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C 1.331097 -0.503372 -0.000000
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C 1.091601 0.874901 -0.000000
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C -0.121202 1.347367 0.000000
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C -1.230130 0.494536 0.000000
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H -1.874522 -1.578781 0.001032
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H 0.431625 -2.467932 0.001287
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H 2.336451 -0.886828 0.000832
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H 1.937051 1.553332 -0.000803
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O -0.312498 2.697885 -0.001272
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H -2.244385 0.877082 -0.000405
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H -1.251130 2.879281 -0.002039
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11
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Pyridine; expoerimental from HCP92; l
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N 0.000000 0.000000 0.000000
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C -0.476428 -1.252444 0.000000
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C -0.903103 0.989952 0.000000
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C -2.282876 0.784403 0.000000
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C -1.835282 -1.567988 0.000000
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C -2.760265 -0.525306 0.000000
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H -0.532213 2.008528 0.000000
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H 0.266630 -2.041697 0.000000
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H -2.958369 1.628364 0.000000
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H -2.153556 -2.601071 0.000000
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H -3.818275 -0.726658 0.000000
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4
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Tetracarbon; experimental structure from weltner89 (calculated); m
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C 1.2247 0.0000 0.0000
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C -1.2247 0.0000 0.0000
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C 0.0000 -0.7286 0.0000
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C 0.0000 0.7286 0.0000
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2
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Phosphorus dimer; experimental structure from HCP92; s
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P 0.0000 0.0000 0.0000
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P 0.0000 0.0000 1.8931
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2
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Silver dimer; experimental structure form simard01; s
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Ag 0 0 0
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Ag 0 0 2.5335
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2
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Copper dimer; experimental structure form HCP92; s
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Cu 0.0 0.0 0.0
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Cu 0.0 0.0 2.2197
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3
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Carbon dioxide; experimental structure from HCP92; s
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O 0.0000 0.0000 1.16
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C 0.0000 0.0000 0.0000
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O 0.0000 0.0000 -1.16
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2
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Beryllium monoxide; experimental structure from HCP92; s
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Be 0.0000 0.0000 0.0000
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O 0.0000 0.0000 1.3308
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2
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Magnesium monoxide; experimental structure from HCP92; s
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Mg 0.0000 0.0000 0.0000
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O 0.0000 0.0000 1.749
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4
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Borane; experimental structure from HCP92; s
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B 0.0000 0.0000 0.0000
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H 0.0000 0.0000 1.19
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H 0.0000 1.0306 -0.595
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H 0.0000 -1.0306 -0.595
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2
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Hydrogen; experimental structure from HCP92; s
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H 0.0000 0.0000 0.0000
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H 0.0000 0.0000 0.74144
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2
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Fluoroborane; experimental structure from HCP92; s
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B 0.0000 0.0000 0.0000
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F 0.0000 0.0000 1.2626
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2
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Lithium dimer; experimental structure from HCP92; s
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Li 0.0000 0.0000 0.0000
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Li 0.0000 0.0000 2.6729
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17
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Pentasilane; def2-QZVP pbe optimized; m
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Si -0.0048335 -3.8969717 -0.5238439
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H 1.1887767 -3.9134075 -1.4252499
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H 0.0223993 -5.1288186 0.3252902
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H -1.2385400 -3.9282984 -1.3688912
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Si 0.0104464 -1.9536989 0.7969029
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Si -0.0004053 0.0000130 -0.5100885
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H -1.1904082 -1.9457891 1.6943990
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H 1.2296666 -1.9529052 1.6693294
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Si -0.0104987 1.9536727 0.7969268
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H -1.2088685 -0.0034247 -1.3978287
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H 1.2088478 0.0037073 -1.3964714
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Si 0.0051940 3.8969653 -0.5238481
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H -0.0191436 5.1288161 0.3253672
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H 1.2377333 3.9262510 -1.3707348
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H -1.1896928 3.9156075 -1.4234610
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H 1.1910193 1.9496877 1.6935745
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H -1.2290887 1.9491200 1.6702050
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8
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Disilane; structure form HCP92; m
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Si 0.000000 0.000000 -1.165500
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Si 0.000000 0.000000 1.165500
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H 1.399330 0.000000 1.683128
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H -1.399330 0.000000 -1.683128
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H 0.699500 1.211600 -1.683128
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H 0.699500 -1.211600 -1.683128
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H -0.699500 -1.211600 1.683128
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H -0.699500 1.211600 1.683128
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3
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Carbon oxyselenide; Experimental structure from HCP92; s
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O 0.0000 0.0000 1.159
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C 0.0000 0.0000 0.0000
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Se 0.0000 0.0000 -1.709
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2
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Gallium monochloride; experimental structure from HCP92; s
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Ga 0.0000 0.0000 0.0000
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Cl 0.0000 0.0000 2.2017
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2
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Phosphorus mononitride; experimental structure from HCP92; s
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P 0.0000 0.0000 0.0000
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N 0.0000 0.0000 1.49087
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8
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Diborane6; experimental structure from HCP92; m
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B 0.0000 0.0000 0.8870
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B 0.0000 0.0000 -0.8870
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H 0.9960 0.0000 0.0000
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H -0.9960 0.0000 0.0000
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H 0.0000 1.0408 1.4639
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H 0.0000 -1.0408 1.4639
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H 0.0000 1.0408 -1.4639
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H 0.0000 -1.0408 -1.4639
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2
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Arsenic dimer; experimental structure from HCP92; s
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As 0.0000 0.0000 0.0000
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As 0.0000 0.0000 2.1026
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2
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Sodium dimer; experimental structure from HCP92; s
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Na 0.0000 0.0000 0.0000
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Na 0.0000 0.0000 3.0789
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2
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Dipotassium; experimental structure form HCP92; s
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K 0.0000 0.0000 0.0000
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K 0.0000 0.0000 3.9051
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2
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Dirubidium; experimental structure from JANAF; s
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Rb 0.0000 0.0000 0.0000
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Rb 0.0000 0.0000 4.12256
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6
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Hydrazene; experimental structure from HCP92; m
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N 0.0000 0.7230 -0.1123
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N 0.0000 -0.7230 -0.1123
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H -0.4470 1.0031 0.7562
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H 0.4470 -1.0031 0.7562
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H 0.9663 1.0031 0.0301
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H -0.9663 -1.0031 0.0301
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12
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Hexafluorobenzene; esperimental structure form hellwege76; l
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C -1.092692 -0.875775 0.000000
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C 0.212112 -1.384183 0.000000
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C 1.304703 -0.508408 0.000000
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C 1.092692 0.875775 0.000000
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C -0.212112 1.384083 0.000000
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C -1.304804 0.508308 0.000000
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F -2.126549 -1.704487 0.000000
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F 0.412876 -2.693885 0.000000
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F 2.539354 -0.989305 0.000000
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F 2.126549 1.704487 0.000000
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F -0.412858 2.693787 0.000000
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F -2.539356 0.989457 0.000000
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4
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Sodium tetramer; TM QZVP pbe optimized; s
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Na 0.0002445 -0.0998053 1.5471126
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Na -0.0002444 3.1776586 0.0486374
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Na 0.0002444 0.0997722 -1.5472150
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Na -0.0002444 -3.1776254 -0.0485350
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6
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Sodium hexamer; TM def2-QZVP PBE optimized; m
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Na -2.4732949 -1.7969539 -0.2367313
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Na -2.4732949 1.7969539 -0.2367313
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Na 0.9447146 -2.9075325 -0.2367313
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Na 0.9447146 2.9075325 -0.2367313
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Na 3.0571606 0.0000000 -0.2367313
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Na 0.0000000 0.0000000 1.1836565
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3
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Carbon oxysulfide; Experimental structure from HCP92; s
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O 0.0000 0.0000 1.1578
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C 0.0000 0.0000 0.0000
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S 0.0000 0.0000 -1.5601
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4
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Formaldehyde; experimental structure from HCP92; s
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C 0.0000 0.0000 0.0000
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O 0.0000 0.0000 1.208
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H 0.9490 0.0000 -0.5873
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H -0.9490 0.0000 -0.5873
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5
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Carbon tetraiodide; experimental structure from HCP92; m
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C 0.0000 0.0000 0.0000
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I 1.2411 -1.2411 1.2411
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I -1.2411 1.2411 1.2411
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I -1.2411 -1.2411 -1.2411
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I 1.2411 1.2411 -1.2411
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11
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Cyclopentadiene; experimental structure from HCP92; l
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C 0.735000 0.000000 0.000000
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C -0.735000 0.000000 0.000000
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C 1.180760 0.000000 1.265805
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C -1.180760 0.000000 1.265805
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C -0.003091 0.000000 2.209296
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H 2.228506 0.000000 1.566354
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H 1.364644 0.000000 -0.889746
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H -1.364960 0.000000 -0.889523
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H -2.228838 0.000000 1.565193
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H -0.001086 0.885447 2.844969
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H -0.005702 -0.882815 2.848618
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3
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Copper cyanide; Experimental structure from HCP92; s
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C 0.0000 0.0000 0.0000
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N 0.0000 0.0000 1.158
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Cu 0.0000 0.0000 -1.832
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5
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Carbon tetrabromide; experimental structure from HCP92; m
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C 0.0000 0.0000 0.0000
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Br 1.1172 -1.1172 1.1172
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Br -1.1172 1.1172 1.1172
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Br -1.1172 -1.1172 -1.1172
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Br 1.1172 1.1172 -1.1172
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5
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Carbon tetrachloride; experimental structure from HCP92; m
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C 0.0000 0.0000 0.0000
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Cl 1.0202 -1.0202 1.0202
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Cl -1.0202 1.0202 1.0202
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Cl -1.0202 -1.0202 -1.0202
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Cl 1.0202 1.0202 -1.0202
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8
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Urea; experimental structure from godfrey97; m
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O 0.0000 1.3049 0.0000
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C 0.0000 0.0838 0.0000
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N 1.1603 -0.6595 0.0000
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N -1.1603 -0.6595 -0.0000
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H 1.1383 -1.5964 0.3424
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H 1.9922 -0.0940 0.1760
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H -1.1383 -1.5964 -0.3424
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H -1.9922 -0.0940 -0.1760
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6
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Vynil bromide; experimental structure from HCP92; m
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C 0.000000 0.000000 0.000000
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C 0.000000 0.000000 1.325600
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H -0.895976 0.000000 -0.602298
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H -0.894897 0.000000 1.927173
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H 0.908386 0.000000 -0.581003
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Br 1.357668 0.000000 2.194533
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6
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Vynil iodide; experimental structure from HCP92; m
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C 0.000000 0.000000 0.000000
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C 0.000000 0.000000 1.328000
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H -0.903971 0.000000 -0.595154
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H -0.899347 0.000000 1.924168
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H 0.912883 0.000000 -0.577101
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I 1.747544 0.000000 2.461568
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15
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Ethoxy ethane; experimental structure from kuc98; l
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O 0.0000 0.0000 0.2696
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C 0.0000 1.1705 -0.5184
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C 0.0000 -1.1705 -0.5184
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C 0.0000 2.3716 0.4082
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C 0.0000 -2.3716 0.4082
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H -0.8879 1.1870 -1.1676
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H 0.8879 1.1870 -1.1676
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H 0.8879 -1.1870 -1.1676
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H -0.8879 -1.1870 -1.1676
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H 0.0000 3.2961 -0.1729
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H 0.0000 -3.2961 -0.1729
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H 0.8840 2.3552 1.0456
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H -0.8840 2.3552 1.0456
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H -0.8840 -2.3552 1.0456
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H 0.8840 -2.3552 1.0456
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14
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Aniline; Structure from HCP92; l
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C -1.086143 -0.870526 0.000000
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C 0.210840 -1.375886 0.000000
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C 1.296883 -0.505360 0.000000
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C 1.086142 0.870526 0.000000
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C -0.210841 1.375786 0.000000
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C -1.296983 0.505261 0.000000
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H -1.932704 -1.548451 0.000000
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H 0.374980 -2.447943 0.000000
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H 2.307474 -0.899002 0.000000
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H 1.932383 1.548850 0.000000
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H -2.307832 0.898242 0.000000
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N -0.428501 2.790157 0.000000
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H 0.323567 3.340664 0.346569
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H -1.327164 3.070170 0.333980
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16
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Cyclooctatetraene; experimental structure from krummli08, l
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C -0.2627 -1.6663 0.3833
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C 1.0331 -1.3409 0.3827
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C -1.0297 1.3407 0.3845
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C 0.2630 1.6666 0.3835
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C -1.3424 -1.0272 -0.3796
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C 1.6770 -0.2635 -0.3837
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C -1.6841 0.2615 -0.3911
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C 1.3455 1.0312 -0.3823
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H -0.5690 -2.5492 0.9659
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H 1.7214 -1.9720 0.9656
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H -1.7184 1.9710 0.9702
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H 0.5706 2.5481 0.9698
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H -1.9688 -1.7275 -0.9575
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H 2.5603 -0.5678 -0.9650
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H -2.5689 0.5611 -0.9710
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H 1.9751 1.7236 -0.9613
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2
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Carbon monoxide; experimental structure from HCP92; s
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C 0.0000 0.0000 0.0000
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O 0.0000 0.0000 1.283
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9
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Ethanol; Experimental structure from cou98; m
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C 1.1879 -0.3829 0.0000
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C 0.0000 0.5526 0.0000
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O -1.1867 -0.2472 0.0000
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H -1.9237 0.3850 0.0000
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H 2.0985 0.2306 0.0000
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H 1.1184 -1.0093 0.8869
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H 1.1184 -1.0093 -0.8869
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H -0.0227 1.1812 0.8852
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H -0.0227 1.1812 -0.8852
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5
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Formic Acid; experimental structure from HCP92; m
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O 0.9858 0.0000 2.0307
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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
|
|
|