Structure for Creatonotine
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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Jmol JavaScript applet MoleculeDisplay__258776117156409__ initializing
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Jmol getValue allowjavascript null
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/inchi?Str3File=R178397)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=R178397
The Resolver thinks Mol
NIST 08031405213D 1 1.00000 -902.92356
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:"2014-08-03"
webbook.id:"R178397"
method:"B3LYP/6-31G*"
dipole.moment:"2.7439 debye"
electronic.energy:"-902.923561465 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n13.9790 0.4886\n24.3027 0.1989\n37.2817 0.3093\n50.6666 0.5252\n64.7100 2.9237\n82.9657 0.2479\n94.9847 0.7676\n119.9694 2.3755\n136.8582 4.8950\n147.4795 0.5483\n158.5766 2.4286\n179.1583 1.4189\n213.8786 0.9271\n225.7603 0.7745\n240.4950 4.1087\n256.9384 3.0087\n294.9783 2.4108\n308.4014 8.4581\n310.8400 11.7756\n319.3633 29.7146\n334.7284 90.0826\n362.1680 22.7036\n384.0619 0.1562\n417.9117 1.4951\n450.0690 1.8420\n453.7174 0.7777\n461.7752 0.9019\n534.2042 109.3727\n563.5666 8.0302\n603.1101 24.7926\n654.3133 19.4313\n661.3432 24.5495\n720.6151 2.1462\n729.7389 11.7986\n767.6798 7.6073\n790.1781 3.8349\n801.1662 13.6074\n834.3879 4.0620\n851.1383 9.8873\n860.0125 21.1615\n868.8176 19.6722\n880.5422 7.6576\n924.5661 21.6477\n929.0752 8.6481\n955.3841 4.9140\n968.2186 3.6333\n990.1100 4.8301\n1002.3068 4.2732\n1013.5143 14.3414\n1029.4634 2.9285\n1038.3120 8.6871\n1046.2374 49.2628\n1050.7606 6.6518\n1057.6666 46.2127\n1077.5946 46.5034\n1122.7298 62.7975\n1124.4097 25.0550\n1154.8364 31.9140\n1167.0776 25.0028\n1183.0789 18.7523\n1195.7182 4.1504\n1211.4541 6.9284\n1228.4521 8.9226\n1244.8258 23.7174\n1249.7987 53.1482\n1254.0279 30.7727\n1266.8771 5.7629\n1279.8568 20.3235\n1291.1450 390.8005\n1296.7199 19.9809\n1303.4103 72.9487\n1305.7494 17.6267\n1325.5961 11.6966\n1328.5013 30.0575\n1345.8037 29.2731\n1359.9247 17.3814\n1368.5194 9.1789\n1373.9842 12.2170\n1396.1308 3.1272\n1399.3322 4.3796\n1404.2750 4.4368\n1414.5420 11.9269\n1423.8653 2.1121\n1444.0556 1.3846\n1452.7437 3.9490\n1457.0461 77.3563\n1509.3512 4.3587\n1511.7702 6.1813\n1517.2509 0.4993\n1527.3115 3.9205\n1530.5217 3.2468\n1537.3119 6.9476\n1539.0023 7.6306\n1544.0925 5.3036\n1556.1311 4.0206\n1715.3147 0.8544\n1819.1218 265.4915\n2877.1054 53.7687\n2909.3836 78.9830\n2945.4204 109.1923\n3021.0001 2.1740\n3030.1187 15.8434\n3045.9070 22.2700\n3048.3584 62.5236\n3050.9954 47.9756\n3060.3671 22.7642\n3079.0840 22.5795\n3081.9808 49.6470\n3090.8417 14.2109\n3096.4993 1.7863\n3110.2985 41.2716\n3121.3289 44.7926\n3126.2103 18.9295\n3127.3211 29.8801\n3132.9873 32.8263\n3137.9764 28.1513\n3144.1668 17.7977\n3212.3744 15.0842\n3661.3550 17.3503\n3748.4676 29.4628"
rotational.constants:"0.76370 GHz\n0.16698 GHz\n0.15760 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Sonia Dermer"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=R178397): 262 ms
reading 42 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
42 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 9 ms
Script completed
Jmol script terminated
__Exporter exportScale: 10
__Exporter exportScale: 10
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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)
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.
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.
The following components were used in generating the plot:
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- Axis labels
Additonal code used was developed at NIST: plot-data.js.
Use or mention of technologies or programs in this web site is not intended to imply recommendation or endorsement by the National Institute of Standards and Technology, nor is it intended to imply that these items are necessarily the best available for the purpose.
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: | 2014-08-03 |
| Contributor(s): | Sonia Dermer |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -902.923561465 hartree |
| Dipole moment: | 2.7439 debye |
| Rotational constants: | 0.76370 GHz 0.16698 GHz 0.15760 GHz |