Structure for Beclamide
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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The Resolver thinks Mol
NIST 07061523343D 1 1.00000 -978.48531
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:"2015-07-06"
cas.number:"501-68-8"
method:"B3LYP/6-31G*"
dipole.moment:"3.8195 debye"
electronic.energy:"-978.485314593 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n19.7536 0.0940\n32.3109 1.1890\n40.9449 1.2152\n50.6662 4.0539\n88.7033 8.5754\n134.2580 6.0631\n179.8390 4.1986\n227.1379 6.0198\n265.5794 7.7951\n314.6208 0.0851\n346.6834 6.6477\n418.2989 0.1925\n436.1379 20.0770\n462.8812 78.3318\n513.2516 16.0538\n596.1246 20.9977\n634.2489 1.7394\n638.1288 1.8240\n668.8647 33.2645\n719.3238 28.7845\n762.5160 20.6176\n770.9819 30.2957\n797.0868 12.0589\n831.2092 8.8006\n867.8464 0.1021\n890.9013 6.0216\n933.2298 3.6347\n975.9486 0.3002\n1002.5685 1.2356\n1017.8299 0.0912\n1020.1624 1.8616\n1028.6204 2.5712\n1045.9766 11.9866\n1059.2218 2.1144\n1098.1170 0.3610\n1118.9380 8.1112\n1165.9053 6.2667\n1193.4185 0.0724\n1214.5891 3.3312\n1228.5166 32.4654\n1236.3578 81.8807\n1276.2325 32.2234\n1296.4898 27.4776\n1331.2723 1.2524\n1362.1575 3.1454\n1370.8896 4.1990\n1392.4328 60.9354\n1407.5970 17.6559\n1500.3503 8.2153\n1502.5201 18.1496\n1505.6008 8.6551\n1518.7914 3.5875\n1545.9916 7.2832\n1559.2107 249.0455\n1645.7893 1.0937\n1665.4076 2.9549\n1767.3895 191.6126\n3060.2128 8.8651\n3069.5403 33.1841\n3100.8812 10.6698\n3127.9179 11.0724\n3137.2620 2.2903\n3171.6345 10.8591\n3183.6163 0.3013\n3193.1780 18.3934\n3198.1660 2.8909\n3201.9415 23.6642\n3210.2936 18.7310\n3617.1472 17.7293"
rotational.constants:"1.58723 GHz\n0.24624 GHz\n0.23397 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C501688): 332 ms
reading 25 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
25 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 ms
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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.
Notice: A plot could not be displayed here becuse plotting data currently requires a JavaScript and HTML 5 canvas enabled browser.
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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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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: | 2015-07-06 |
| Contributor(s): | Ashley Zhang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -978.485314593 hartree |
| Dipole moment: | 3.8195 debye |
| Rotational constants: | 1.58723 GHz 0.24624 GHz 0.23397 GHz |