Structure for Methoxychlor
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/cbook.cgi?Str3File=C72435)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C72435
The Resolver thinks Mol
NIST 07071514523D 1 1.00000 -2149.72986
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:"2015-07-07"
cas.number:"72-43-5"
method:"B3LYP/6-31G*"
dipole.moment:"3.8618 debye"
electronic.energy:"-2149.72986391 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n23.9371 0.1967\n31.2233 0.3729\n41.3617 1.1908\n50.6204 0.1811\n57.6943 0.0672\n93.7332 3.2049\n99.9429 2.7743\n105.9871 0.3069\n157.9975 0.1986\n169.1328 1.3877\n181.8064 1.3208\n190.5211 2.0642\n206.6588 0.3486\n214.7580 0.4296\n249.3736 0.0563\n254.6819 0.3938\n266.3199 0.8176\n295.7709 0.6974\n302.6909 0.6152\n313.8229 1.9641\n350.6433 1.4789\n358.9416 0.2624\n403.5616 0.2023\n425.5984 0.2011\n427.6843 0.5367\n462.5397 4.8868\n477.2477 1.9840\n531.9380 1.7549\n538.3253 0.8971\n564.0452 65.3815\n586.5812 42.6932\n623.0622 32.0064\n651.3137 1.8659\n668.3234 14.0084\n708.3420 51.0061\n722.9082 34.2631\n736.3548 56.1547\n761.2403 57.1349\n807.9918 30.0540\n815.6653 34.5795\n823.2153 14.0395\n826.5160 2.1492\n839.9704 24.7761\n849.7602 24.7984\n864.6600 32.7866\n908.6429 8.3583\n945.2775 2.8089\n954.0360 0.9300\n958.4259 1.2918\n960.6772 0.4557\n1000.4629 17.3182\n1032.1104 1.0273\n1032.6358 2.1967\n1078.7867 61.9510\n1079.7489 45.7716\n1146.7705 2.7459\n1153.2027 13.8658\n1184.8259 0.7172\n1185.5279 0.7555\n1201.8216 13.5598\n1213.1801 72.0889\n1218.4109 6.3179\n1218.8744 7.5803\n1222.3625 34.0963\n1223.8716 5.5643\n1285.5105 17.9229\n1303.2281 320.4733\n1305.6176 232.2497\n1328.2804 23.2282\n1352.1339 23.9774\n1355.6520 15.6598\n1380.5192 29.9101\n1398.8829 19.7146\n1469.3563 1.0765\n1473.3972 0.3104\n1500.1087 22.3241\n1500.9748 16.6879\n1521.3668 5.0132\n1521.3914 6.4414\n1534.5024 64.4452\n1534.9241 33.8157\n1564.0223 142.3954\n1567.3793 69.6911\n1631.1022 29.2144\n1632.0358 9.8468\n1671.3236 108.9759\n1674.3714 60.0464\n3026.6749 49.0024\n3027.2294 63.3232\n3071.9372 4.2533\n3085.8826 40.6042\n3086.9722 41.3821\n3158.8981 34.5288\n3159.0215 22.9690\n3183.4904 10.4571\n3192.9419 9.8077\n3215.3069 12.9781\n3216.7637 7.8695\n3217.9387 5.9116\n3220.8554 8.4208\n3231.0450 6.4355\n3236.3313 5.7809"
rotational.constants:"0.27385 GHz\n0.16435 GHz\n0.11964 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C72435): 538 ms
reading 36 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
36 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
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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:
- jQuery
- jQuery UI
- Flot
- Plugins for Flot:
- Resize (distributed with Flot)
- Selection (distributed with Flot)
- Axis labels
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: | 2015-07-07 |
| Contributor(s): | Ashley Zhang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -2149.72986391 hartree |
| Dipole moment: | 3.8618 debye |
| Rotational constants: | 0.27385 GHz 0.16435 GHz 0.11964 GHz |