Structure for Androstane, (5α)-
Notice:The structure could not be displayed here becuse JavaScript and a HTML 5 canvas or WebGL enabled enabled browser is required.
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C438222)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C438222
The Resolver thinks Mol
NIST 08031215103D 1 1.00000 -743.31679
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2012-08-03"
cas.number:"438-22-2"
method:"B3LYP/6-31G*"
dipole.moment:"0.0693 debye"
electronic.energy:"-743.316786934 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n70.1353 0.0055\n81.9710 0.0125\n106.3781 0.0063\n124.6580 0.0024\n156.8838 0.0215\n177.8798 0.0433\n190.5194 0.0431\n212.8556 0.0165\n235.1414 0.0142\n252.6515 0.0360\n263.3647 0.0222\n277.5140 0.0966\n300.1149 0.0250\n314.0302 0.0506\n327.5026 0.0571\n335.1767 0.0500\n341.7376 0.0045\n358.7359 0.1339\n393.3514 0.1682\n407.5817 0.0379\n420.5892 0.0414\n431.8042 0.0232\n474.2977 0.2419\n491.4885 0.1013\n511.7637 0.4869\n542.4710 0.2705\n557.0178 0.2636\n583.5106 0.7956\n620.9538 1.0812\n645.3693 0.8058\n708.4080 0.2813\n714.7151 0.0352\n739.2915 1.8679\n766.6077 1.9441\n814.0969 0.7302\n818.1494 0.2680\n840.0845 0.4951\n857.5920 0.9917\n862.9369 0.6235\n875.5756 0.4535\n881.6366 0.2761\n898.0177 0.0927\n918.7393 3.2929\n925.8373 0.0646\n935.8198 0.9024\n944.4669 0.1331\n963.0418 1.6708\n974.3915 4.1957\n982.8616 1.1439\n993.9022 0.5175\n999.1270 2.2715\n1008.7960 1.8013\n1010.3393 1.1716\n1040.3063 0.2333\n1044.5656 0.4422\n1045.1789 0.2393\n1055.8729 1.4140\n1071.1542 0.3422\n1079.1387 0.8556\n1099.5222 0.8018\n1102.3039 0.5321\n1114.1969 0.0113\n1125.0792 0.0630\n1141.8041 7.0762\n1167.4474 1.1453\n1181.2909 1.3058\n1191.0644 3.2955\n1202.1053 4.4110\n1203.9917 0.1848\n1214.0581 1.0592\n1222.1990 0.7476\n1228.7054 1.0267\n1247.8295 3.5029\n1258.5300 0.1288\n1270.0302 0.0774\n1283.5974 2.2788\n1296.0705 0.5647\n1300.7954 1.1885\n1305.2593 1.2301\n1317.9349 0.4376\n1325.5557 1.7680\n1342.5867 2.8674\n1346.2781 0.3644\n1349.4397 0.4689\n1353.1097 1.0880\n1363.6863 0.1404\n1371.1637 1.1740\n1374.9790 1.2398\n1378.3090 0.0571\n1385.7336 1.2024\n1388.1100 0.8334\n1395.6848 0.0776\n1400.2555 1.6576\n1403.3996 1.3414\n1409.6532 1.5479\n1413.1855 3.4074\n1422.9153 1.7563\n1429.8365 1.5079\n1439.6776 8.2284\n1442.3042 5.9491\n1508.8708 0.5968\n1511.7459 1.9501\n1513.0875 0.8203\n1514.5464 1.8842\n1519.1531 3.2658\n1520.3905 2.3068\n1524.0374 3.5229\n1526.6376 7.8533\n1529.4420 3.8085\n1536.0425 2.1203\n1538.9901 0.9591\n1540.7467 0.2379\n1543.5164 3.5690\n1551.0435 10.2615\n1553.2979 4.8867\n2979.6698 20.6590\n2984.3424 12.8435\n3012.0538 13.3556\n3014.2764 31.0146\n3018.9234 25.0766\n3025.0124 3.9471\n3026.5055 40.0362\n3031.0525 30.3983\n3031.7446 59.8275\n3039.8931 39.4953\n3042.5815 23.2053\n3043.0792 34.8090\n3050.7374 8.1273\n3054.2721 12.5659\n3056.7754 25.3808\n3058.6823 40.5588\n3061.1904 32.7265\n3062.4944 50.6295\n3064.4258 33.2937\n3067.9520 75.9403\n3070.6910 20.4701\n3073.8564 50.2198\n3081.5101 14.1323\n3084.7832 81.8002\n3090.0851 22.3909\n3098.2544 108.1537\n3099.9662 30.7726\n3103.1970 9.1016\n3110.5378 82.2009\n3119.7622 48.6272\n3124.0633 38.0177\n3143.2559 37.0719"
rotational.constants:"0.83129 GHz\n0.23996 GHz\n0.21779 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Alexander Yang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C438222): 311 ms
reading 51 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
51 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 10 ms
Script completed
Jmol script terminated
__Exporter exportScale: 10
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IR frequencies derived from structure calulation
IR frequencies derived from the computation which produced the structure are shown in the plot below. These data are not adjusted for any expected biases in the computational method.
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Frequency (cm-1)
Intensity (km/mol)
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Select a region with data to zoom. Select a region with no data or click the mouse on the plot to revert to the orginal display.
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- Selection (distributed with Flot)
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Note: Numeric values for the IR frequencies are avialable in the SD file.
Additional information about this structure
| Owner: | Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Computation date: | 2012-08-03 |
| Contributor(s): | Alexander Yang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -743.316786934 hartree |
| Dipole moment: | 0.0693 debye |
| Rotational constants: | 0.83129 GHz 0.23996 GHz 0.21779 GHz |