Structure for Cyclopropanecarboxamide, N-ethyl-N-(3-methylphenyl)-
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=U308576)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=U308576
The Resolver thinks Mol
NIST 07251414093D 1 1.00000 -635.58400
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:"2014-07-25"
webbook.id:"U308576"
method:"B3LYP/6-31G*"
dipole.moment:"3.4190 debye"
electronic.energy:"-635.584000272 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n29.3486 0.1965\n39.0497 0.1360\n45.4437 0.1091\n49.2741 2.5042\n76.0442 0.6380\n88.3132 0.9722\n120.8702 0.7137\n206.3603 1.6799\n226.4140 0.2003\n242.6818 0.3035\n252.9336 0.2536\n277.7050 4.2456\n292.4459 4.6028\n339.8611 10.8452\n369.7510 0.1796\n386.5988 4.0837\n455.6582 2.7306\n485.3253 3.2759\n526.5721 1.0206\n555.8572 2.4540\n601.6636 6.2077\n638.0772 3.6198\n714.2544 13.6468\n720.3428 0.3637\n741.9791 7.7990\n774.8857 5.9182\n797.1225 16.6215\n810.7268 2.3005\n818.6350 7.4075\n835.6119 5.5454\n894.7128 3.5294\n907.6104 9.5036\n917.3970 8.4776\n919.4512 2.5030\n961.3895 0.7464\n971.8323 4.0651\n975.6086 20.9843\n1018.6402 1.6199\n1035.5276 1.4281\n1075.2133 6.1226\n1075.5747 15.5562\n1100.9350 2.4403\n1101.6800 9.5019\n1120.3441 10.0390\n1125.4550 4.6708\n1127.9658 11.3884\n1144.5212 87.3484\n1149.5519 36.2191\n1203.1063 0.8217\n1218.4439 16.7661\n1222.6121 0.0999\n1242.4524 14.2773\n1274.7423 109.3044\n1300.4258 86.7999\n1332.0527 2.6608\n1358.2458 1.9331\n1378.8844 38.6919\n1406.6496 12.1215\n1438.6219 16.6167\n1444.0499 1.7417\n1457.6129 211.5141\n1476.5225 2.8521\n1480.1236 73.6971\n1514.6797 12.1736\n1516.9270 5.3034\n1522.0799 1.0463\n1525.8758 5.8675\n1528.2411 3.1088\n1540.5149 35.6855\n1544.0590 18.0541\n1645.3131 11.5488\n1663.3983 33.4880\n1744.9172 193.0410\n3042.5603 32.8067\n3052.8744 19.4053\n3090.0672 15.2472\n3095.2844 20.4582\n3117.7054 4.3951\n3123.9916 31.3673\n3124.7434 19.1652\n3139.5714 49.0732\n3155.4376 16.0877\n3158.2648 15.5502\n3180.1759 11.8729\n3180.7741 9.9532\n3198.6267 26.8478\n3214.7000 12.5335\n3228.0096 6.3308\n3242.1311 0.6833\n3255.3152 9.0816"
rotational.constants:"1.14935 GHz\n0.33148 GHz\n0.31227 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Emily Jin"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=U308576): 423 ms
reading 32 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
32 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.
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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: | 2014-07-25 |
| Contributor(s): | Emily Jin |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -635.584000272 hartree |
| Dipole moment: | 3.4190 debye |
| Rotational constants: | 1.14935 GHz 0.33148 GHz 0.31227 GHz |