Structure for Pyridine, 2-(1-butylpentyl)-
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/cbook.cgi?Str3File=C2961491)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C2961491
The Resolver thinks Mol
NIST 08031215053D 1 1.00000 -602.11145
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:"2012-08-03"
cas.number:"2961-49-1"
method:"B3LYP/6-31G*"
dipole.moment:"1.7690 debye"
electronic.energy:"-602.111454645 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n25.3683 1.3058\n36.8617 0.3825\n54.3929 0.1038\n56.6604 0.0725\n71.0025 0.1612\n75.3968 0.2490\n116.7130 0.1576\n128.2453 0.0405\n156.0647 0.2239\n170.8265 0.6686\n217.8161 1.3486\n244.3822 0.2336\n249.6121 0.1090\n258.5361 0.1440\n275.5588 0.6012\n294.0623 0.2793\n375.5231 0.4115\n399.1114 0.0693\n417.7561 3.0459\n431.7266 0.5370\n548.9631 6.0670\n581.8518 2.5374\n639.7392 2.1077\n653.0541 0.8397\n739.9779 5.1530\n743.8297 3.5298\n765.6114 13.3974\n774.9041 1.9149\n800.8823 13.3630\n809.0960 0.8618\n833.1668 2.2269\n895.5698 2.6246\n905.9544 0.0749\n909.9955 1.9682\n911.9645 5.0686\n950.5284 2.1513\n967.0229 1.6251\n975.0854 0.2096\n1003.2085 0.0293\n1009.7877 6.1873\n1014.8391 0.5327\n1039.4586 0.2874\n1061.9601 0.3949\n1074.1220 0.1775\n1079.0438 4.3040\n1086.4885 1.2308\n1102.6374 0.5670\n1119.8542 2.0717\n1147.9330 6.7575\n1149.9802 0.1866\n1176.5218 7.6672\n1186.0698 3.7531\n1231.5527 6.2194\n1250.4029 0.1560\n1255.4584 0.6461\n1277.2661 0.9995\n1297.7389 0.9116\n1307.6659 1.5638\n1323.6884 0.3343\n1328.5726 0.5281\n1340.0158 2.1842\n1346.6776 3.5466\n1349.5740 2.9527\n1362.2254 5.9262\n1373.1432 1.3209\n1400.0553 0.4381\n1411.8401 5.7346\n1425.6500 0.6642\n1426.2048 12.3586\n1440.0199 1.7449\n1441.4128 1.3560\n1479.4279 22.5417\n1514.3563 1.3139\n1516.7152 2.7635\n1518.3872 1.0744\n1519.5829 3.5357\n1523.4220 16.0257\n1529.5711 5.2317\n1530.0088 2.1177\n1530.3342 7.8442\n1532.3893 0.2838\n1541.5923 7.2377\n1544.1272 0.4439\n1628.0124 16.3903\n1647.8032 53.4759\n3011.6569 7.8041\n3012.9660 13.6815\n3019.4006 10.5146\n3026.0081 2.2746\n3028.0704 63.8953\n3034.9363 18.3547\n3036.6074 30.0611\n3040.3700 38.7086\n3041.3898 33.2259\n3045.8182 22.4755\n3049.0621 28.0982\n3055.9043 33.1215\n3066.4653 37.1417\n3090.2802 33.5709\n3101.2140 5.7878\n3105.5983 90.2069\n3107.0138 76.9288\n3109.4433 45.3681\n3109.7899 45.8009\n3165.4792 27.1758\n3185.7756 5.5787\n3200.6928 23.0636\n3213.8087 22.2427"
rotational.constants:"0.57186 GHz\n0.34622 GHz\n0.24604 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Alexander Yang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C2961491): 273 ms
reading 38 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
38 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 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.
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: | 2012-08-03 |
| Contributor(s): | Alexander Yang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -602.111454645 hartree |
| Dipole moment: | 1.7690 debye |
| Rotational constants: | 0.57186 GHz 0.34622 GHz 0.24604 GHz |