Structure for hexyl 3,5-dinitrobenzoate
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=C10478043)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C10478043
The Resolver thinks Mol
NIST 07101510293D 1 1.00000 -1065.67658
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:"2015-07-10"
cas.number:"10478-04-3"
method:"B3LYP/6-31G*"
dipole.moment:"4.5010 debye"
electronic.energy:"-1065.67658326 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n14.5751 0.0200\n25.4897 0.0776\n34.7854 0.8430\n49.4317 0.4674\n49.4936 0.0072\n52.5636 0.0105\n73.8717 1.0676\n84.8022 3.2319\n108.5691 1.6995\n119.0776 7.5781\n135.4958 1.5318\n145.7410 0.4745\n153.9731 2.1535\n168.2177 0.8187\n202.6672 1.1010\n209.4891 0.7284\n240.8619 0.9699\n246.4911 0.0499\n289.6142 0.9478\n319.4140 0.8252\n337.1785 0.7485\n362.3212 2.9789\n382.1659 1.0517\n432.9477 4.4208\n458.0187 2.5068\n478.8529 1.3403\n482.2703 1.7887\n529.0618 5.8595\n557.0400 1.9739\n620.6996 0.2553\n658.0083 45.3548\n673.8273 0.7800\n732.7442 49.8495\n742.2318 4.2756\n743.2921 52.7220\n763.1076 0.2518\n768.9207 0.1598\n777.0160 5.9484\n797.9573 18.4839\n819.6211 0.4444\n893.0002 0.3174\n907.2713 1.4925\n913.7064 1.2021\n935.6216 30.7838\n956.6463 13.7195\n966.3032 8.5209\n975.7962 3.0898\n1013.9239 8.3425\n1019.8233 0.4091\n1020.6685 1.3495\n1042.6358 47.0500\n1050.2546 1.5961\n1068.6701 2.3044\n1079.4622 1.0065\n1101.4578 89.3007\n1132.7839 31.1474\n1148.4024 32.0067\n1172.1997 210.5877\n1210.5872 26.6451\n1245.6633 4.2765\n1271.4883 3.4641\n1273.0248 1.0517\n1295.0971 235.0782\n1310.5216 264.8603\n1339.3385 3.5231\n1343.9122 8.0836\n1348.6450 2.6792\n1354.3658 3.4281\n1382.3526 30.0774\n1394.6324 371.5264\n1402.7010 4.6576\n1405.4088 93.4955\n1428.0349 0.4408\n1440.6452 3.9910\n1443.3965 2.0553\n1463.5073 5.4717\n1495.2187 11.9757\n1516.0372 0.5145\n1517.4044 0.0839\n1523.3968 1.7086\n1529.7219 6.3352\n1531.5648 0.3801\n1540.5778 3.8485\n1546.4806 2.6975\n1626.5798 16.0659\n1634.2010 129.1981\n1664.2120 72.8912\n1689.4154 163.4307\n1820.9781 303.3329\n3016.3812 0.8564\n3020.3144 3.2328\n3030.0733 61.3214\n3039.1288 0.9929\n3044.2289 37.7744\n3050.1786 1.7287\n3051.1677 0.9965\n3059.6089 55.5084\n3071.4292 44.6439\n3090.7347 10.3817\n3108.8389 55.8027\n3114.9713 39.4488\n3117.9859 56.7953\n3261.6741 1.2782\n3261.9192 13.8325\n3279.0775 25.1075"
rotational.constants:"0.38887 GHz\n0.11788 GHz\n0.10628 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C10478043): 152 ms
reading 37 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
37 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: | 2015-07-10 |
| Contributor(s): | Ashley Zhang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -1065.67658326 hartree |
| Dipole moment: | 4.5010 debye |
| Rotational constants: | 0.38887 GHz 0.11788 GHz 0.10628 GHz |