Structure for N,N-Dimethyltryptamine, TMS
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__165044163280186__ initializing
Jmol getValue debug null
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Jmol getValue allowjavascript null
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Jmol getValue APPLETREADYCallback Jmol._readyCallback
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/inchi?Str3File=R293862)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=R293862
The Resolver thinks Mol
NIST 06061503093D 1 1.00000 -985.10660
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:"2015-06-06"
webbook.id:"R293862"
method:"B3LYP/6-31G*"
dipole.moment:"2.8320 debye"
electronic.energy:"-985.106595770 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n26.1386 0.1230\n31.7133 0.1411\n34.9833 0.0558\n54.4011 0.1650\n73.7249 0.0366\n111.1900 0.0062\n114.1907 0.4246\n125.2104 0.0532\n143.2936 0.1304\n171.3202 0.1322\n177.6990 0.0526\n184.7906 0.0219\n192.7572 0.1794\n194.1011 0.6625\n212.5302 1.1304\n225.7746 3.5913\n244.2152 1.3163\n251.7145 0.4410\n257.4399 2.9038\n270.1487 1.7664\n272.7670 3.9490\n351.0307 3.7805\n382.2834 6.8762\n407.9837 23.4833\n437.0663 2.8196\n450.1506 2.6702\n467.4308 1.9540\n526.5423 4.2945\n559.5863 7.3468\n591.7667 0.2608\n602.4204 8.6676\n624.0669 16.7276\n654.8189 3.7927\n696.3791 7.6073\n697.3471 6.8291\n706.5885 0.0972\n754.2570 42.9462\n763.8018 5.2218\n771.0929 0.6475\n784.0757 4.5105\n792.0853 31.6469\n797.7064 23.3950\n810.5644 4.6923\n819.1014 1.8401\n859.3969 1.3903\n875.6827 15.9079\n889.3140 137.4867\n890.1602 99.6543\n893.2590 168.4644\n921.1628 2.7404\n964.7728 0.0610\n981.5483 110.2164\n1032.9184 10.6802\n1048.6569 9.3912\n1054.2735 8.2970\n1067.4771 35.2888\n1078.3272 23.1552\n1112.2196 13.0831\n1133.1578 6.3749\n1155.7956 3.7914\n1174.8529 91.2912\n1188.2060 28.5097\n1198.9387 77.2474\n1212.9305 13.1979\n1246.8451 41.0727\n1269.9029 4.2344\n1310.2757 35.6072\n1316.6301 1.7350\n1328.1328 21.7743\n1333.8268 43.1051\n1334.9677 39.4046\n1343.1831 12.3246\n1349.2454 34.8374\n1357.9343 50.8497\n1390.9656 8.7377\n1406.1931 1.5560\n1429.5287 14.3310\n1466.6004 2.0065\n1484.7606 0.1115\n1490.0144 0.1645\n1491.2696 1.8321\n1495.7818 51.5116\n1497.3941 4.4262\n1497.8411 8.3291\n1500.0963 3.7411\n1509.7500 13.6236\n1512.9961 11.7738\n1513.6694 7.2776\n1522.5432 4.0603\n1524.5842 1.4306\n1529.7649 10.0802\n1535.7619 5.8447\n1542.4811 6.7523\n1608.7834 12.7733\n1629.5594 2.5082\n1665.1428 11.7046\n2913.4957 30.7384\n2920.9478 46.5526\n2935.8756 172.2190\n3041.0158 30.1634\n3046.3625 4.1841\n3047.1743 3.3080\n3048.9286 5.1866\n3070.7943 15.7518\n3073.4097 27.8246\n3084.7564 37.4318\n3090.5735 44.8314\n3116.1123 0.4072\n3116.7397 2.4865\n3118.3900 43.4571\n3119.3422 41.4697\n3127.3636 9.2898\n3128.6378 8.5186\n3130.0780 13.9795\n3130.9217 37.8714\n3177.7671 1.9397\n3186.5559 8.7230\n3197.7062 46.1356\n3207.9167 25.6985\n3261.7010 3.7858"
rotational.constants:"0.55302 GHz\n0.20570 GHz\n0.16368 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Yvonne Niyonzima"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=R293862): 212 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: 7 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.
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Additonal code used was developed at NIST: plot-data.js.
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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: | 2015-06-06 |
| Contributor(s): | Yvonne Niyonzima |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -985.106595770 hartree |
| Dipole moment: | 2.8320 debye |
| Rotational constants: | 0.55302 GHz 0.20570 GHz 0.16368 GHz |