Structure for 5,5-Dimethyl-3-i-butylamino-cyclohex-2-en-1-one
Notice:The structure could not be displayed here becuse JavaScript and a HTML 5 canvas or WebGL enabled enabled browser is required.
Jmol._Canvas3D (Jmol/GLmol) "MoleculeDisplay"[x]
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C82663498)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C82663498
The Resolver thinks Mol
NIST 07091515053D 1 1.00000 -599.91276
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:"2015-07-09"
cas.number:"82663-49-8"
method:"B3LYP/6-31G*"
dipole.moment:"6.1480 debye"
electronic.energy:"-599.912756675 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n30.3395 0.3360\n40.4187 0.8674\n81.0965 2.2193\n91.7381 1.4994\n122.0239 0.7224\n185.2286 3.9532\n192.3153 2.8942\n214.7255 1.0895\n221.9489 2.3086\n230.5140 0.4729\n236.1316 0.9417\n249.5343 1.1228\n273.2574 0.1291\n295.0502 0.5735\n331.1671 0.4156\n363.7578 3.5655\n368.2106 117.4394\n384.5952 7.2294\n420.1359 13.4378\n426.9329 3.6717\n470.2479 5.4581\n476.4257 5.7616\n496.5009 4.5602\n562.5576 2.3574\n565.8226 6.0596\n614.9332 6.8082\n648.1413 3.0678\n807.4895 0.3357\n835.9985 3.7475\n846.3162 15.0352\n876.5332 8.4400\n913.8854 4.8599\n928.1103 1.2378\n935.5593 1.3697\n942.4413 2.1120\n945.0436 2.7355\n958.4405 0.8695\n972.1940 2.3346\n976.0087 1.1444\n982.3817 2.7478\n1020.4530 2.2414\n1048.4899 0.1591\n1101.6510 9.4065\n1156.8598 8.8457\n1164.5531 10.7484\n1181.1763 6.6394\n1188.2519 38.2305\n1207.1247 27.8554\n1209.4041 10.3856\n1277.7950 93.8407\n1284.2137 17.8656\n1295.1186 91.4902\n1304.2928 4.6957\n1325.7831 14.2870\n1335.6359 1.8118\n1351.5594 15.1629\n1366.4546 8.2256\n1386.9949 11.1001\n1398.5703 4.1486\n1422.5275 6.9362\n1428.7319 6.6936\n1432.4303 6.8382\n1449.1991 5.5897\n1453.4512 3.9080\n1487.7489 5.5172\n1499.6779 1.7316\n1517.7325 1.5781\n1517.9647 1.7451\n1520.6236 2.5849\n1523.7791 6.1322\n1533.3558 19.5047\n1534.7203 2.0210\n1539.6356 10.3585\n1541.7505 2.1379\n1544.3614 83.0369\n1555.4672 241.0134\n1664.1109 319.1570\n1748.0252 316.1718\n2993.2301 23.5621\n2998.3753 34.2340\n3012.9953 29.5529\n3019.8375 18.8807\n3035.2888 31.9425\n3043.4208 26.9060\n3044.2103 10.8016\n3045.9047 38.7972\n3047.3942 13.6719\n3058.6030 27.8051\n3097.9235 13.8087\n3099.9756 17.6650\n3105.5096 20.6040\n3107.5215 9.1134\n3110.3323 55.4766\n3112.4617 52.9689\n3119.2851 17.0741\n3121.2752 59.4217\n3129.9281 24.4672\n3216.9621 12.3168\n3596.9440 22.1645"
rotational.constants:"1.20830 GHz\n0.31544 GHz\n0.27691 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Avi Newman"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C82663498): 161 ms
reading 35 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
35 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 11 ms
Script completed
Jmol script terminated
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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.
Moving the mouse pointer over or near a line will display the coordinates of the peak. The number of digits shown do not reflect the uncertainty of the value.
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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: | 2015-07-09 |
| Contributor(s): | Avi Newman |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -599.912756675 hartree |
| Dipole moment: | 6.1480 debye |
| Rotational constants: | 1.20830 GHz 0.31544 GHz 0.27691 GHz |