Structure for Trachelanthamidine, 1,2β-epoxy-
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=C15211037)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C15211037
The Resolver thinks Mol
NIST 08011214473D 1 1.00000 -517.80696
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:"2012-08-01"
cas.number:"15211-03-7"
method:"B3LYP/6-31G*"
dipole.moment:"2.7056 debye"
electronic.energy:"-517.806959213 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n58.7881 3.8669\n73.0705 1.0436\n137.0202 0.2489\n186.3284 2.3201\n217.7931 0.5148\n278.7905 1.7422\n350.7162 10.1568\n390.9081 30.3422\n413.9312 7.3717\n448.4344 5.0193\n460.6959 112.3742\n593.2333 8.1708\n626.1768 15.5480\n663.7265 9.2845\n715.3003 11.5176\n721.5044 8.0112\n789.9188 7.4529\n876.2319 5.4244\n884.4480 1.4159\n903.8903 20.0998\n913.9163 4.7503\n933.1576 13.6301\n963.8192 1.1867\n980.9288 4.2246\n1000.9230 2.2384\n1018.2488 42.4471\n1042.4339 34.8862\n1074.5123 34.2213\n1083.4295 8.9576\n1107.9783 4.8664\n1131.3386 17.5878\n1146.2258 32.7473\n1205.9261 21.2516\n1216.3549 6.5613\n1221.8850 5.2258\n1234.4761 6.7501\n1266.7498 8.1800\n1293.6433 2.3922\n1305.3793 12.9842\n1327.0955 1.0795\n1332.4361 4.4988\n1347.2446 2.5406\n1375.0908 11.4192\n1379.1754 11.8190\n1383.7544 0.7350\n1398.3096 0.8904\n1442.0379 50.6680\n1480.6317 26.9925\n1519.1001 0.9068\n1524.8118 3.9933\n1525.9329 0.1700\n1534.6593 0.3313\n1546.1613 5.5544\n2963.1766 52.4952\n3015.9984 51.7783\n3037.0931 48.7797\n3055.6517 27.8370\n3061.4247 23.1493\n3064.3305 45.0213\n3074.1264 27.7589\n3098.9320 14.2172\n3106.9535 17.6753\n3113.7513 54.7394\n3120.1528 43.6519\n3163.3836 28.5609\n3724.3767 18.9163"
rotational.constants:"1.95368 GHz\n0.94792 GHz\n0.73741 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Daniel Du"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C15211037): 289 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)
The interactive plot requires a browser with JavaScript and HTML 5 canvas support.
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: | 2012-08-01 |
| Contributor(s): | Daniel Du |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -517.806959213 hartree |
| Dipole moment: | 2.7056 debye |
| Rotational constants: | 1.95368 GHz 0.94792 GHz 0.73741 GHz |