Structure for p-Acetoacetanisidide
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 opening url https://webbook.nist.gov/cgi/inchi?Str3File=C5437989
The Resolver thinks Mol
NIST 07261415553D 1 1.00000 -707.42368
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:"2014-07-26"
cas.number:"5437-98-9"
method:"B3LYP/6-31G*"
dipole.moment:"3.7551 debye"
electronic.energy:"-707.423684709 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n36.2098 2.8379\n52.9485 0.7691\n60.0514 0.9131\n68.3977 3.6519\n95.2415 3.6292\n114.3679 7.3788\n166.4587 3.4504\n182.5993 0.4173\n192.8768 1.6664\n227.4438 1.7674\n252.9788 0.9065\n312.4841 4.1312\n345.9907 3.5837\n396.8112 2.6845\n407.7438 5.9222\n434.6307 0.3641\n483.3999 1.2146\n495.9042 4.2133\n507.9499 17.4263\n527.3277 11.0262\n556.8173 26.9146\n604.5003 41.0195\n617.7712 41.7686\n658.9581 5.5671\n688.3874 20.9211\n721.6850 2.4771\n788.5933 7.8674\n821.7144 11.8659\n826.4400 5.7922\n838.3677 5.1413\n865.2498 38.8555\n913.4646 4.7599\n927.1236 13.1115\n936.8592 9.9734\n995.6481 4.4051\n1032.4653 0.0309\n1045.7383 7.3348\n1065.4600 3.4821\n1079.6436 62.9069\n1151.1986 8.1179\n1163.3705 2.0081\n1185.0196 0.7708\n1212.4443 82.2740\n1218.5971 6.4917\n1229.4104 135.1783\n1261.9774 150.4569\n1291.3361 48.3328\n1305.8660 244.1767\n1349.6206 73.1509\n1352.9016 14.0842\n1386.9395 248.3102\n1412.0453 25.5087\n1451.3457 1.8598\n1493.4766 21.2369\n1495.0452 10.4448\n1501.4332 15.6088\n1503.9771 24.5036\n1508.0366 15.3651\n1521.4612 6.2230\n1534.6137 52.4942\n1568.3762 220.4703\n1634.4952 5.1054\n1674.7401 22.4930\n1766.3704 550.5695\n1811.3014 86.5756\n3024.9192 60.5502\n3049.4318 4.6553\n3083.6415 43.8996\n3092.6014 5.5914\n3112.7052 4.1141\n3159.5598 26.3766\n3169.8487 6.2571\n3170.8783 6.4515\n3188.8445 11.7383\n3209.9782 6.2542\n3221.8182 7.4380\n3227.9762 11.8998\n3569.1624 26.6210"
rotational.constants:"1.44818 GHz\n0.27314 GHz\n0.23736 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ethan Ho"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C5437989): 183 ms
reading 28 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
28 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 ms
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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: | 2014-07-26 |
| Contributor(s): | Ethan Ho |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -707.423684709 hartree |
| Dipole moment: | 3.7551 debye |
| Rotational constants: | 1.44818 GHz 0.27314 GHz 0.23736 GHz |