Structure for DL-Ephedrine
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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Jmol JavaScript applet MoleculeDisplay__029502388083337827__ initializing
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Jmol getValue allowjavascript null
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(C) 2015 Jmol Development
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C90813)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C90813
The Resolver thinks Mol
NIST 07071505393D 1 1.00000 -520.05157
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:"90-81-3"
method:"B3LYP/6-31G*"
dipole.moment:"0.7994 debye"
electronic.energy:"-520.051567348 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n40.6085 0.2433\n52.3392 0.7182\n71.9490 0.8369\n111.7646 0.7224\n186.8326 1.3981\n216.2160 0.1568\n232.8480 0.0527\n254.1858 1.8522\n277.8223 1.7771\n309.4181 5.3063\n341.1483 54.2038\n373.1349 83.4835\n419.7605 2.2427\n427.3494 0.2414\n443.5776 12.8979\n524.7643 7.8095\n557.9204 12.8900\n634.7145 0.1614\n644.6042 6.2658\n715.1348 26.2449\n764.5041 34.5449\n777.0425 74.6522\n834.1342 3.2609\n861.6916 0.0927\n884.1106 12.0014\n925.5134 2.8440\n934.3125 0.9544\n970.4857 0.0982\n993.8273 0.1019\n1018.4064 1.2194\n1041.7502 50.4815\n1055.8220 6.7881\n1068.3117 9.9453\n1094.3101 14.1356\n1111.2836 34.1656\n1117.5702 13.4817\n1157.2409 23.7819\n1178.4057 28.3469\n1191.5332 0.5595\n1207.8243 6.7894\n1211.2570 30.5097\n1222.2064 2.0047\n1287.2164 15.6254\n1325.2278 30.5828\n1348.0634 20.4023\n1363.3924 0.3112\n1368.5917 2.7216\n1390.6071 6.6374\n1420.6386 7.9026\n1432.7582 14.0398\n1483.3479 2.6130\n1499.0365 9.8441\n1507.0186 12.0999\n1518.9431 2.2892\n1519.7382 5.3654\n1534.1013 3.6875\n1543.4280 8.2710\n1548.0237 10.3526\n1643.9911 0.4660\n1663.9217 1.7476\n2960.3746 97.7286\n2964.7272 49.6815\n3040.5567 22.7313\n3054.2283 23.4033\n3076.8477 38.6891\n3104.6631 39.2141\n3119.7015 31.6880\n3149.2961 15.9847\n3177.6159 0.6612\n3186.9535 11.0331\n3198.7078 30.6865\n3206.6982 29.0474\n3210.9502 8.0993\n3474.6892 0.8009\n3740.8193 13.0684"
rotational.constants:"1.47661 GHz\n0.61905 GHz\n0.50290 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C90813): 69 ms
reading 27 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
27 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 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: | -520.051567348 hartree |
| Dipole moment: | 0.7994 debye |
| Rotational constants: | 1.47661 GHz 0.61905 GHz 0.50290 GHz |