Structure for Diisobutyl sulfone
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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The Resolver thinks Mol
NIST 07291414293D 1 1.00000 -864.28720
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:"2014-07-29"
cas.number:"10495-45-1"
method:"B3LYP/6-31G*"
dipole.moment:"4.0822 debye"
electronic.energy:"-864.287198035 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n35.3365 0.0481\n40.0849 1.3987\n70.0095 1.3917\n82.5126 0.4358\n117.1110 0.0380\n194.3676 13.1775\n206.3593 0.0287\n228.8883 0.7577\n230.2132 1.4170\n247.3571 0.2925\n253.5275 0.1317\n268.0310 0.1480\n297.3455 4.3199\n320.5851 0.6339\n354.8204 1.4751\n375.4326 3.9422\n411.1925 0.0778\n422.6858 0.4675\n425.6543 1.0039\n486.4920 19.6191\n589.6770 73.2749\n714.5676 54.8338\n736.0106 4.4606\n832.7650 37.0100\n833.2723 5.9213\n876.4561 0.6021\n897.2545 3.7236\n950.1791 2.6403\n950.7844 1.5465\n963.6165 1.9509\n968.4478 0.3035\n979.2568 0.0148\n979.6017 0.0101\n1084.2682 31.8534\n1106.5075 51.3561\n1110.0385 7.5772\n1135.3657 19.7393\n1156.4158 26.7549\n1202.9999 28.1014\n1206.0444 1.7207\n1243.8653 15.4980\n1246.1177 13.8247\n1284.6922 24.8143\n1300.8873 0.7924\n1305.5249 105.4300\n1379.8230 3.5035\n1383.3682 1.5937\n1394.2502 2.9620\n1397.0403 5.1690\n1432.5141 3.3807\n1433.0662 5.2507\n1453.4213 10.1455\n1453.9158 0.1152\n1475.8805 3.4694\n1483.5464 2.6386\n1518.3737 0.5485\n1518.5488 0.2401\n1523.9928 3.1488\n1524.4208 5.3921\n1535.3696 6.1759\n1535.7971 4.2917\n1539.7194 13.2804\n1539.9802 9.8815\n3039.9888 22.2103\n3040.2459 24.7741\n3045.9861 42.9029\n3046.5033 10.5617\n3058.0571 5.1311\n3059.7779 0.6383\n3063.7657 1.8088\n3068.1298 14.7675\n3104.2615 11.2784\n3104.3980 10.5818\n3109.3829 17.5160\n3109.7479 47.1013\n3117.3526 51.4134\n3117.5731 40.1142\n3121.7455 0.5992\n3126.5480 31.2539\n3150.1433 9.7812\n3150.9684 8.8124"
rotational.constants:"2.11742 GHz\n0.44727 GHz\n0.43451 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ethan Ho"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C10495451): 180 ms
reading 29 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
29 atoms created
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Time for creating model: 14 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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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: | 2014-07-29 |
| Contributor(s): | Ethan Ho |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -864.287198035 hartree |
| Dipole moment: | 4.0822 debye |
| Rotational constants: | 2.11742 GHz 0.44727 GHz 0.43451 GHz |