Structure for Dodecanoic acid
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/cbook.cgi?Str3File=C143077)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C143077
The Resolver thinks Mol
NIST 07011511393D 1 1.00000 -622.21502
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:"2015-07-01"
cas.number:"143-07-7"
method:"B3LYP/6-31G*"
dipole.moment:"1.3867 debye"
electronic.energy:"-622.215024948 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n17.5599 0.0697\n21.7474 0.3423\n26.7981 0.6275\n49.3855 0.0035\n58.4778 0.0601\n73.2856 0.0251\n89.8573 0.2703\n110.4689 0.1918\n131.2353 0.0403\n145.1142 0.0550\n177.8453 1.6567\n187.4377 0.3971\n241.2740 0.6677\n251.2399 0.0014\n276.4682 0.2454\n284.9440 0.1768\n343.9690 1.1185\n406.2868 0.9055\n435.2288 1.7886\n448.1686 12.6512\n477.0414 0.2535\n524.9158 18.7936\n536.3469 2.8375\n633.3749 37.8571\n677.5132 87.9124\n721.8683 25.2462\n737.9288 1.1758\n744.4115 7.0914\n767.9465 1.3868\n806.9413 6.6847\n829.4296 1.8513\n870.2656 3.6365\n886.5538 1.0167\n898.2469 1.7299\n916.4173 1.4881\n941.8823 1.3720\n971.3446 0.3077\n1006.8294 1.6090\n1012.2600 0.9436\n1032.3979 1.4931\n1051.0606 0.9240\n1066.8849 2.0480\n1072.8251 0.3256\n1073.5744 4.4682\n1105.2337 0.5038\n1118.7470 0.2048\n1143.0431 119.7459\n1147.0458 0.9705\n1172.1259 149.9333\n1199.8422 8.4623\n1215.9486 21.0017\n1236.5429 0.1122\n1266.0911 2.0599\n1281.7087 4.3233\n1300.4001 9.1940\n1310.4985 0.9981\n1326.8133 1.2690\n1334.2482 1.0315\n1340.7163 0.4378\n1345.7002 1.3048\n1351.6952 0.7699\n1358.7260 1.8570\n1378.1302 10.4148\n1391.4332 26.0927\n1395.0918 10.5091\n1412.9186 14.7423\n1422.0899 1.8711\n1425.2168 3.6126\n1428.9093 0.2058\n1439.7747 44.8922\n1441.2171 1.7155\n1491.9150 9.3155\n1507.6384 2.7832\n1513.9385 1.6394\n1514.7016 2.9017\n1516.5950 3.9669\n1523.1730 2.2312\n1528.2305 5.6956\n1530.2042 5.7006\n1530.4274 8.5493\n1534.5794 1.3797\n1538.2998 0.7536\n1543.8324 3.4032\n1846.8915 240.0121\n3011.0871 0.6093\n3012.3047 0.3846\n3018.3136 6.8868\n3024.2937 11.9207\n3025.6696 33.1832\n3026.5794 0.6070\n3029.7341 116.6582\n3033.0789 8.2020\n3039.2227 2.7104\n3040.9044 39.8500\n3042.0531 12.0318\n3046.6543 16.1406\n3050.3201 5.2117\n3054.5256 10.4790\n3059.3778 6.5918\n3065.6318 3.8693\n3071.7860 65.6052\n3075.0773 139.7842\n3079.0975 86.2895\n3081.7950 46.0300\n3104.1016 37.5208\n3105.6457 73.3534\n3110.4961 45.1005\n3685.2096 42.9797"
rotational.constants:"2.09582 GHz\n0.14333 GHz\n0.14152 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Avi Newman"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C143077): 199 ms
reading 38 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
38 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 12 ms
Script completed
Jmol script terminated
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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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- 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: | 2015-07-01 |
| Contributor(s): | Avi Newman |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -622.215024948 hartree |
| Dipole moment: | 1.3867 debye |
| Rotational constants: | 2.09582 GHz 0.14333 GHz 0.14152 GHz |