Structure for Silane, dimethyl(4-methoxyphenoxy)isobutoxy-
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=U347141)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=U347141
The Resolver thinks Mol
NIST 08061409233D 1 1.00000 -1023.89964
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:"2014-08-06"
webbook.id:"U347141"
method:"B3LYP/6-31G*"
dipole.moment:"1.8672 debye"
electronic.energy:"-1023.89964474 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n4.7565 0.0279\n14.2904 0.8458\n25.6299 1.6183\n34.9472 0.3607\n51.9490 0.3408\n85.1235 2.3642\n92.7210 0.1858\n119.5565 0.0717\n123.9248 0.3921\n146.4436 0.0915\n152.5504 2.4804\n157.9387 1.2287\n178.6220 0.0298\n192.0800 2.7546\n214.9064 0.0241\n230.8133 1.1727\n243.6401 0.2261\n248.4167 2.0419\n272.1958 2.4036\n296.6762 9.2179\n329.6381 18.4330\n374.4620 11.5580\n376.3793 1.0373\n380.9761 1.1300\n408.7465 7.0949\n433.8096 0.2133\n457.3697 8.9775\n513.5901 9.5883\n541.5099 8.4230\n543.4659 5.1098\n626.2029 7.9100\n654.3755 4.4153\n682.8955 10.1976\n702.8190 2.2144\n716.0138 1.2736\n773.4130 8.1901\n780.1704 2.3464\n805.4280 7.7698\n809.0212 14.7692\n814.8904 2.9067\n824.8378 94.8668\n850.1948 71.1323\n874.0496 78.4244\n895.3768 134.6373\n926.1509 56.3078\n928.6789 3.4457\n941.5762 296.8024\n949.3223 55.8385\n967.2412 2.4471\n977.3322 20.9466\n981.8036 2.1970\n1029.1762 3.5465\n1080.4509 165.0174\n1082.9808 174.7339\n1131.1791 11.2517\n1152.1932 73.5691\n1179.8512 1.2131\n1185.6583 0.8071\n1193.7879 1.1872\n1218.2004 11.7256\n1221.3271 13.0321\n1270.2742 576.9357\n1297.8722 0.6204\n1302.7606 5.9129\n1330.0195 0.9584\n1334.4769 47.1963\n1340.8804 52.9163\n1349.6626 16.6813\n1373.9400 1.2602\n1383.1310 1.8740\n1425.8209 6.6757\n1426.9812 7.5607\n1455.9105 15.1938\n1463.4925 1.5556\n1488.9542 0.2566\n1490.0028 1.3298\n1496.2736 3.2807\n1499.8376 36.7594\n1502.0602 8.5809\n1515.8395 0.7230\n1520.2069 5.4740\n1526.6927 2.4838\n1528.1854 6.3537\n1535.4433 71.1665\n1543.7459 12.3811\n1545.3102 2.6397\n1559.3106 272.0626\n1632.7380 4.9845\n1673.2344 2.7946\n3005.3022 6.6073\n3019.3030 59.1337\n3019.8934 60.4459\n3043.3840 31.7164\n3047.0031 2.0353\n3048.6527 11.3239\n3052.4081 50.0151\n3055.2607 2.7075\n3076.3485 47.1076\n3105.2590 19.2938\n3108.2603 65.4297\n3119.6462 11.0542\n3122.2190 12.1586\n3124.6025 2.4051\n3129.4365 60.5246\n3130.0154 9.4287\n3133.8557 8.2441\n3154.1057 30.0472\n3203.0719 13.7915\n3206.9028 7.7194\n3218.4646 8.7401\n3225.2372 6.9778"
rotational.constants:"0.58343 GHz\n0.22813 GHz\n0.18228 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Emily Jin"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=U347141): 163 ms
reading 39 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
39 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
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.
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.
The following components were used in generating the plot:
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Additonal code used was developed at NIST: plot-data.js.
Use or mention of technologies or programs in this web site is not intended to imply recommendation or endorsement by the National Institute of Standards and Technology, nor is it intended to imply that these items are necessarily the best available for the purpose.
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: | 2014-08-06 |
| Contributor(s): | Emily Jin |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -1023.89964474 hartree |
| Dipole moment: | 1.8672 debye |
| Rotational constants: | 0.58343 GHz 0.22813 GHz 0.18228 GHz |