Structure for 4-Methoxy-4'-butoxy-trans-stilbene
Notice:The structure could not be displayed here becuse JavaScript and a HTML 5 canvas or WebGL enabled enabled browser is required.
Jmol._Canvas3D (Jmol/GLmol) "MoleculeDisplay"[x]
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/inchi?Str3File=C35135423)
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The Resolver thinks Mol
NIST 07081513053D 1 1.00000 -887.70232
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:"2015-07-08"
cas.number:"35135-42-3"
method:"B3LYP/6-31G*"
dipole.moment:"2.3632 debye"
electronic.energy:"-887.702318206 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n14.3040 0.0366\n17.5795 0.0358\n32.4261 0.1650\n39.9198 0.1814\n62.4255 0.5229\n67.4882 0.0607\n78.8382 0.2331\n98.7592 2.7810\n117.6343 0.5948\n142.6340 0.1676\n152.0474 1.3961\n172.1537 0.2641\n188.8007 1.1325\n202.1624 2.2915\n232.9714 0.2164\n250.3965 0.0281\n254.0246 0.7364\n269.2815 2.1577\n333.9254 3.8351\n345.8678 0.2113\n396.5357 0.7517\n401.1786 0.3539\n421.2723 0.1671\n427.8574 0.0666\n443.4047 4.9051\n469.5523 0.6350\n512.7246 3.5614\n521.8216 1.1937\n548.1248 57.1671\n555.2102 14.3655\n612.5914 3.1715\n651.2260 1.2170\n658.3164 0.4974\n715.3923 0.1463\n736.6357 1.9640\n755.0011 3.9197\n771.4913 15.2159\n814.6432 3.9980\n815.0301 0.4896\n817.7673 7.0839\n830.9686 0.3567\n835.6395 0.2624\n847.7368 83.6428\n860.2743 8.8568\n884.8213 0.7118\n894.5509 0.8673\n923.4462 12.2321\n937.1856 0.4205\n940.2129 0.0618\n955.2939 1.8431\n958.5695 0.0452\n970.6773 0.0704\n1004.1295 27.2698\n1027.7710 1.2602\n1028.3740 1.7375\n1034.6270 6.9750\n1072.4084 108.2452\n1078.7095 11.4650\n1079.7485 75.8768\n1145.2317 9.2412\n1147.9890 9.5194\n1153.8587 15.7428\n1184.7888 0.8007\n1202.4647 1.9378\n1210.0805 127.0149\n1212.4904 35.1826\n1218.4313 11.3606\n1228.5156 0.5662\n1262.9206 71.3660\n1265.1805 1.1383\n1295.8092 355.4738\n1300.7698 535.0389\n1312.4043 48.1901\n1314.5477 32.1350\n1332.5956 0.0948\n1342.6309 0.1299\n1346.2943 0.2246\n1349.9434 41.3049\n1355.6261 116.5925\n1375.5448 6.9746\n1391.6267 4.8504\n1407.7696 3.2457\n1441.7530 5.6760\n1449.5226 45.4986\n1468.2278 5.0606\n1475.9814 4.7447\n1499.1683 26.1574\n1519.6571 0.7333\n1520.2854 5.4767\n1526.5696 1.0719\n1529.8132 6.2608\n1534.3718 65.4259\n1539.1670 21.1017\n1549.2697 85.1699\n1562.6017 16.5810\n1569.3896 273.9640\n1617.5815 25.9628\n1623.7097 5.0976\n1663.4644 11.7965\n1673.4119 222.2090\n1704.0401 0.4704\n3005.1064 27.5446\n3024.8928 84.5188\n3026.8394 22.8402\n3041.5137 26.0918\n3044.4447 21.0155\n3049.4457 52.4300\n3053.1655 6.6087\n3083.4540 44.6181\n3092.2328 33.3024\n3111.8719 69.3857\n3116.6513 40.6262\n3149.5973 0.7320\n3156.6110 34.0758\n3157.8860 36.3581\n3180.0475 10.9323\n3180.6088 27.5663\n3194.8751 10.9622\n3196.5663 8.5670\n3213.0899 13.4222\n3215.2467 14.1164\n3224.1925 21.7149\n3226.0375 19.7239"
rotational.constants:"1.61820 GHz\n0.06492 GHz\n0.06258 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Avi Newman"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C35135423): 726 ms
reading 43 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
43 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 ms
Script completed
Jmol script terminated
__Exporter exportScale: 10
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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: | 2015-07-08 |
| Contributor(s): | Avi Newman |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -887.702318206 hartree |
| Dipole moment: | 2.3632 debye |
| Rotational constants: | 1.61820 GHz 0.06492 GHz 0.06258 GHz |