Structure for Naphthalene, 1,3,8-trinitro-
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=C2364467)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C2364467
The Resolver thinks Mol
NIST 08061217053D 1 1.00000 -999.36539
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:"2012-08-06"
cas.number:"2364-46-7"
method:"B3LYP/6-31G*"
dipole.moment:"7.0801 debye"
electronic.energy:"-999.365390463 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n44.3646 1.3382\n54.4188 0.4544\n80.2846 0.0569\n98.9829 0.6081\n107.9093 1.0404\n149.1752 2.0692\n155.4586 5.2625\n198.2195 2.2327\n208.2874 1.0359\n236.8103 1.6522\n274.6000 2.2692\n320.4305 1.9131\n339.4480 1.2436\n359.4939 0.5054\n375.9301 1.9059\n452.2380 2.6661\n468.9483 2.4706\n488.1968 1.4976\n512.1502 2.7495\n555.0799 0.9807\n593.2320 3.8786\n604.0078 2.4683\n627.5086 5.0950\n666.6592 24.3359\n721.1724 5.9213\n743.6947 1.0454\n748.1349 25.9866\n761.6793 20.8284\n778.3370 11.9398\n807.8655 34.3600\n818.1151 43.5527\n828.5732 13.4466\n855.0214 16.0991\n937.7169 6.6090\n946.3429 23.5989\n953.4316 16.2755\n964.1110 6.3029\n982.8062 19.6777\n1000.0193 0.9878\n1034.1771 1.9245\n1115.0090 11.9536\n1128.1137 48.3721\n1193.8838 2.6980\n1216.8153 3.4203\n1233.8129 2.8958\n1256.2078 2.8331\n1383.0856 39.3506\n1392.3803 116.8913\n1393.3286 107.2929\n1395.5691 291.3095\n1411.9299 214.3159\n1420.9852 19.6918\n1455.6828 11.8459\n1491.8758 0.0838\n1554.4775 10.7999\n1615.5877 19.7025\n1637.4215 41.2336\n1645.3362 280.5784\n1660.8651 23.2457\n1673.5930 84.3226\n1689.1712 170.4968\n3206.8482 1.1160\n3226.0726 7.3371\n3245.4072 2.2428\n3246.1103 3.5385\n3270.4455 23.5944"
rotational.constants:"0.64299 GHz\n0.30234 GHz\n0.21546 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C2364467): 80 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
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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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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: | 2012-08-06 |
| Contributor(s): | Katherine Hafner |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -999.365390463 hartree |
| Dipole moment: | 7.0801 debye |
| Rotational constants: | 0.64299 GHz 0.30234 GHz 0.21546 GHz |