Structure for 2-Ethyl-1-butanol, TMS derivative
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=C17888618)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C17888618
The Resolver thinks Mol
NIST 08031412003D 1 1.00000 -721.00873
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"
cas.number:"17888-61-8"
method:"B3LYP/6-31G*"
dipole.moment:"0.9092 debye"
electronic.energy:"-721.008727651 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n16.7669 0.0247\n31.4460 0.1143\n62.2765 1.0089\n75.9575 0.0069\n90.1173 0.0822\n124.0583 0.0299\n134.8903 0.4190\n140.4652 0.0479\n158.3148 1.1372\n163.2133 0.0130\n188.5735 0.0439\n192.5211 0.1696\n206.7019 0.6480\n234.1595 1.1044\n262.4684 0.9725\n268.6664 1.6080\n284.5233 13.1522\n317.5577 4.8298\n331.4257 1.3221\n397.6773 0.5877\n463.6336 0.0462\n530.3341 5.4975\n609.7022 3.7612\n683.4818 9.4386\n693.9946 6.6355\n696.7580 0.0056\n765.8345 13.1526\n772.1097 16.1818\n775.7368 4.8301\n776.7806 8.3916\n794.1562 23.5256\n864.7303 0.2521\n884.3683 95.8295\n886.5553 99.2740\n888.7771 8.8736\n917.1320 220.1363\n972.1102 53.3108\n996.2330 1.8220\n1038.4789 0.1089\n1061.0055 58.0793\n1067.8348 3.0535\n1095.4504 203.6665\n1160.2839 67.4133\n1166.7655 0.0116\n1195.0162 13.1695\n1282.6249 0.2624\n1305.0323 0.3478\n1307.7805 4.6998\n1327.6279 4.9616\n1328.8712 39.7617\n1330.0557 42.5761\n1338.3911 22.5276\n1390.1523 1.1388\n1404.9175 1.7864\n1413.7080 0.2083\n1436.1237 19.1095\n1439.2439 2.1554\n1444.6281 8.6331\n1486.2665 0.1806\n1490.7495 0.2238\n1491.9217 0.2237\n1498.3478 2.1855\n1500.9501 3.3843\n1509.5074 8.3815\n1513.8206 0.2058\n1523.0410 1.3085\n1527.0246 0.8185\n1530.5778 0.0964\n1536.1780 12.5777\n1538.7417 3.8672\n1556.2155 15.9074\n2989.8129 12.9254\n3015.2068 51.2199\n3033.3431 1.8102\n3038.5675 0.2089\n3040.8747 0.8374\n3041.7301 5.2263\n3042.1622 57.1202\n3043.4880 24.2563\n3044.5745 99.8852\n3046.4447 2.9865\n3076.4232 2.1831\n3082.5644 15.2391\n3105.7210 21.9586\n3106.8367 66.2821\n3109.0575 1.3744\n3111.6457 36.0530\n3115.6233 11.5448\n3115.7105 10.5282\n3116.8360 12.1418\n3117.0201 106.1515\n3118.5536 22.4605\n3124.8174 14.4428"
rotational.constants:"1.10791 GHz\n0.54893 GHz\n0.44082 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ethan Ho"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C17888618): 644 ms
reading 33 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
33 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)
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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.
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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- Axis labels
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: | 2014-08-03 |
| Contributor(s): | Ethan Ho |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -721.008727651 hartree |
| Dipole moment: | 0.9092 debye |
| Rotational constants: | 1.10791 GHz 0.54893 GHz 0.44082 GHz |