Structure for 1-Butanol, 4-amino, N-isopropylidene
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=R64738)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R64738
The Resolver thinks Mol
NIST 07071414493D 1 1.00000 -405.72991
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:"2014-07-07"
webbook.id:"R64738"
method:"B3LYP/6-31G*"
dipole.moment:"0.7891 debye"
electronic.energy:"-405.729910576 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n31.7014 3.6551\n57.7513 3.2533\n79.0632 2.2328\n92.2800 0.0722\n105.5643 1.8742\n140.6997 4.4528\n197.2966 0.7191\n206.4306 2.0779\n260.3614 0.0578\n281.0781 37.8677\n283.9189 88.2435\n373.3626 0.2569\n403.7819 0.7182\n508.0422 0.7842\n510.8942 29.5495\n571.0257 3.7378\n752.8568 1.0874\n805.2572 0.1449\n806.7329 0.0446\n926.5274 0.8929\n963.2063 0.7682\n965.3753 3.5574\n992.2491 4.4299\n1026.7151 4.0856\n1055.6368 41.8769\n1071.3119 36.0108\n1098.6941 30.3572\n1114.0114 2.3794\n1135.6557 0.9201\n1157.4335 0.1075\n1218.1212 3.2443\n1238.5326 50.4919\n1269.7915 16.6841\n1298.4288 0.2112\n1308.5975 30.4265\n1332.0783 0.6649\n1343.7950 0.2626\n1383.5318 31.9687\n1419.2908 18.2512\n1427.7268 2.2615\n1434.9100 19.2858\n1480.6597 13.8787\n1494.0691 4.8844\n1502.4062 14.5156\n1511.0226 5.2070\n1514.0273 3.8595\n1515.9216 9.4126\n1520.9978 0.0618\n1534.2369 2.8086\n1558.9949 3.5629\n1744.8100 117.2437\n2976.7067 78.0099\n2977.0599 9.3110\n3001.2328 66.9219\n3008.0076 19.4718\n3034.4372 20.1351\n3035.0132 0.8106\n3043.3871 68.8984\n3043.8092 4.8798\n3065.8956 0.0894\n3083.1039 19.2330\n3090.3534 94.9679\n3095.8160 8.3489\n3136.6007 23.4265\n3160.0292 13.1583\n3751.5681 9.7445"
rotational.constants:"5.84770 GHz\n0.45242 GHz\n0.42659 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Sonia Dermer"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R64738): 347 ms
reading 24 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
24 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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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: | 2014-07-07 |
| Contributor(s): | Sonia Dermer |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -405.729910576 hartree |
| Dipole moment: | 0.7891 debye |
| Rotational constants: | 5.84770 GHz 0.45242 GHz 0.42659 GHz |