Structure for Formamide, N-[3-(dimethylamino)propyl]-
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/inchi?Str3File=C5922690)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C5922690
The Resolver thinks Mol
NIST 06241415253D 1 1.00000 -421.78694
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:"2014-06-24"
cas.number:"5922-69-0"
method:"B3LYP/6-31G*"
dipole.moment:"4.3155 debye"
electronic.energy:"-421.786943281 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n31.6557 1.7848\n44.3494 2.0737\n78.7794 0.0950\n118.5722 1.1114\n138.0123 0.4172\n175.0982 2.0851\n250.3481 1.3205\n257.0956 0.1883\n286.1923 0.4536\n330.6707 8.4839\n360.1308 0.6963\n376.8175 5.6903\n461.9566 0.4080\n509.5046 4.5154\n616.2451 129.2245\n639.7784 21.8747\n765.7196 3.2750\n855.6271 12.0070\n880.4840 8.4332\n1026.7889 5.8192\n1040.0774 0.1929\n1051.9547 4.5244\n1071.2653 28.1496\n1080.6734 6.9847\n1083.7561 34.5114\n1134.4360 5.4816\n1144.4731 21.3671\n1194.6082 19.8159\n1213.4801 17.8420\n1260.2325 54.0394\n1295.3205 121.7955\n1312.9591 4.9854\n1324.6063 5.1815\n1342.8566 6.7184\n1354.7946 8.5708\n1415.4523 2.5561\n1433.9436 6.7782\n1441.5261 40.1473\n1468.6032 0.8514\n1498.5396 1.1617\n1508.4096 19.0572\n1513.4461 13.0704\n1515.7608 2.4799\n1519.5687 5.3986\n1529.8694 6.4675\n1530.4971 5.5339\n1538.9858 4.0407\n1543.3919 7.8471\n1826.2801 509.4383\n2898.6198 53.7052\n2927.7271 41.6212\n2939.8552 151.1080\n2951.4185 93.1849\n3034.5694 26.0752\n3050.4012 7.3107\n3053.9744 41.0333\n3076.7882 38.1464\n3081.6072 3.1554\n3090.9910 40.6281\n3105.4532 46.8966\n3121.0192 37.8666\n3137.0320 35.6198\n3585.4322 16.3853"
rotational.constants:"5.23229 GHz\n0.48714 GHz\n0.46186 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ethan Ho"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C5922690): 107 ms
reading 23 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
23 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 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: | 2014-06-24 |
| Contributor(s): | Ethan Ho |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -421.786943281 hartree |
| Dipole moment: | 4.3155 debye |
| Rotational constants: | 5.23229 GHz 0.48714 GHz 0.46186 GHz |