Structure for Amobarbital M (OH, -H2O)
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=R57274)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R57274
The Resolver thinks Mol
NIST 08021402293D 1 1.00000 -764.02607
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:"2014-08-02"
webbook.id:"R57274"
method:"B3LYP/6-31G*"
dipole.moment:"1.4993 debye"
electronic.energy:"-764.026066207 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n29.6179 0.5323\n54.7115 0.0108\n65.0918 0.1837\n90.1668 0.0779\n107.0354 0.0458\n121.9492 0.6521\n133.4412 4.0228\n151.5551 0.2128\n165.8032 1.2477\n193.1108 1.1928\n203.6774 2.0453\n219.5476 0.9177\n253.1146 1.6446\n272.6654 4.1878\n301.3341 2.0323\n312.7545 1.0536\n364.2056 8.5267\n385.9854 27.4460\n410.4107 2.0481\n419.4951 1.7320\n465.3063 5.3658\n498.7985 8.7789\n526.2528 11.8420\n537.1743 36.7971\n629.2398 1.1687\n650.3812 7.5469\n678.2387 11.4129\n689.8848 70.2961\n731.2084 21.5703\n745.4951 4.3838\n752.7544 99.8019\n762.7265 21.9375\n786.3331 5.8733\n800.3052 9.7081\n870.9734 6.1713\n902.1982 6.6785\n963.7796 0.9017\n974.0191 0.8669\n1000.4886 3.2096\n1018.0137 2.7626\n1031.8483 6.4589\n1039.2651 11.0171\n1064.8507 5.2456\n1081.4641 9.6616\n1118.6553 0.7824\n1135.7583 17.5757\n1146.0688 1.5731\n1177.5295 53.9052\n1208.8832 34.8808\n1238.5995 12.4366\n1298.3175 11.4247\n1319.4170 126.6947\n1350.0503 168.6859\n1363.3872 88.2356\n1385.9732 9.0732\n1400.6323 11.3774\n1413.5241 0.0930\n1431.5297 244.8209\n1440.3479 0.8086\n1446.6290 1.1325\n1448.9809 92.8008\n1451.7909 0.8857\n1501.7466 0.1520\n1508.9592 0.4615\n1514.7428 4.4913\n1520.0276 12.2031\n1521.1802 18.5283\n1524.8711 4.1100\n1526.8188 4.6885\n1539.5730 1.0249\n1745.5019 10.1594\n1790.5578 324.3619\n1821.7529 376.2692\n1852.1462 487.7127\n3025.0529 21.9849\n3026.0924 30.3835\n3033.0693 49.8412\n3050.7453 20.3768\n3067.5540 18.2133\n3068.5880 8.5187\n3073.0301 43.0845\n3104.4350 8.0022\n3126.3020 21.2349\n3132.9008 17.3793\n3138.9043 18.3384\n3151.8236 17.8057\n3155.4927 13.7542\n3194.2096 7.3086\n3593.9908 90.2537\n3595.5445 49.6417"
rotational.constants:"1.02539 GHz\n0.31926 GHz\n0.27871 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Sonia Dermer"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R57274): 167 ms
reading 32 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
32 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 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:
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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: | 2014-08-02 |
| Contributor(s): | Sonia Dermer |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -764.026066207 hartree |
| Dipole moment: | 1.4993 debye |
| Rotational constants: | 1.02539 GHz 0.31926 GHz 0.27871 GHz |