Structure for 6-tetradecenol, Z
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]
loadScript ../packages/jsmol/j2s/core/package.js
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JSmol exec MoleculeDisplay start applet null
Jmol JavaScript applet MoleculeDisplay__1246996899299253__ initializing
Jmol getValue debug null
Jmol getValue logLevel null
Jmol getValue allowjavascript null
AppletRegistry.checkIn(MoleculeDisplay__1246996899299253__)
vwrOptions:
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(C) 2015 Jmol Development
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Jmol getValue emulate null
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Jmol getValue ANIMFRAMECallback null
Jmol getValue APPLETREADYCallback Jmol._readyCallback
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Jmol getValue LOADSTRUCTCallback null
Jmol getValue MEASURECallback null
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script 1 started
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Jmol applet MoleculeDisplay__1246996899299253__ ready
script 2 started
FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/inchi?Str3File=R78406)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=R78406
The Resolver thinks Mol
NIST 08031418533D 1 1.00000 -625.56438
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"
webbook.id:"R78406"
method:"B3LYP/6-31G*"
dipole.moment:"1.5863 debye"
electronic.energy:"-625.564378535 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n11.4956 0.0380\n33.3128 0.1195\n38.2418 0.0115\n48.3313 0.1667\n57.3818 5.0716\n70.8047 0.5722\n78.3628 0.8485\n100.7949 0.0397\n120.1450 0.7631\n132.0771 0.3684\n146.0551 2.0460\n146.5728 1.6903\n155.9462 0.0256\n179.1534 0.0754\n227.7949 0.4293\n249.5421 0.0059\n250.4279 0.7062\n282.0164 7.6688\n284.4626 111.1938\n305.1844 0.5900\n347.3526 1.6284\n373.1394 0.2605\n428.7818 0.5571\n466.8877 2.0816\n493.9121 11.1171\n530.9434 7.1067\n613.8477 3.2102\n728.5149 24.0688\n737.8037 4.0240\n745.2098 1.1834\n754.3094 2.8963\n778.5961 1.1394\n801.8656 1.5677\n845.6047 1.3425\n873.2592 2.4924\n900.9689 1.3579\n905.7328 1.5482\n931.4144 1.2638\n967.8842 1.4270\n992.8555 2.4058\n1001.5178 0.8629\n1010.1034 1.5785\n1020.1441 0.3667\n1033.3901 1.9031\n1044.3003 0.3393\n1049.0545 3.5403\n1056.9580 49.2068\n1062.9883 21.3384\n1068.5033 0.5352\n1075.3812 0.5506\n1077.2358 30.8567\n1098.8022 14.2106\n1124.1348 0.4137\n1145.5529 1.0792\n1188.4879 1.5948\n1215.9154 1.4681\n1221.0972 6.1853\n1233.7997 0.4014\n1253.5132 5.3763\n1266.3635 29.1020\n1278.7859 1.2538\n1291.7799 8.4222\n1304.9455 1.2436\n1314.1384 1.2143\n1319.9807 11.1557\n1324.0105 4.6479\n1332.7506 1.2808\n1339.4592 0.2013\n1344.9719 0.3416\n1347.7303 0.3114\n1350.5506 0.5667\n1355.6668 4.6122\n1373.1786 9.0426\n1384.4404 8.3477\n1397.6037 0.4050\n1420.4832 0.7292\n1424.7443 3.1314\n1426.5325 0.4762\n1442.4249 0.9407\n1458.1307 7.0667\n1482.2667 9.4243\n1506.0188 0.7152\n1513.8528 0.6827\n1514.2243 0.7841\n1517.3337 1.9219\n1518.2828 0.3133\n1521.1581 1.3964\n1523.0140 0.2831\n1529.7707 1.5694\n1529.9086 5.5976\n1537.2631 3.1947\n1538.3007 0.8861\n1544.2821 4.3787\n1559.1515 2.9177\n1742.6026 0.7723\n2975.0045 54.2025\n2999.2636 56.3177\n3008.2717 12.4812\n3011.0329 0.3975\n3012.2420 3.3762\n3013.6610 20.0106\n3017.5988 5.1289\n3018.3378 25.9246\n3025.1992 3.0430\n3027.7788 45.2279\n3029.3245 138.1881\n3031.5387 2.6767\n3037.6035 3.6880\n3041.4188 47.2222\n3042.4967 54.4116\n3048.2716 3.3668\n3050.4678 2.6221\n3062.6108 6.9761\n3064.6173 18.4241\n3072.6143 79.2486\n3079.7933 54.5756\n3088.3348 42.7544\n3093.5154 95.8637\n3106.0311 69.7316\n3110.5612 44.7665\n3117.5405 16.5088\n3141.8353 59.7100\n3752.2344 9.3965"
rotational.constants:"0.54346 GHz\n0.16355 GHz\n0.13063 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Sonia Dermer"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=R78406): 97 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: 8 ms
Script completed
Jmol script terminated
__Exporter exportScale: 10
__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.
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: | 2014-08-03 |
| Contributor(s): | Sonia Dermer |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -625.564378535 hartree |
| Dipole moment: | 1.5863 debye |
| Rotational constants: | 0.54346 GHz 0.16355 GHz 0.13063 GHz |