Structure for DL-Phenylalanine, TMS derivative
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=C2899425)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C2899425
The Resolver thinks Mol
NIST 08031215043D 1 1.00000 -963.50871
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:"2012-08-03"
cas.number:"2899-42-5"
method:"B3LYP/6-31G*"
dipole.moment:"2.1394 debye"
electronic.energy:"-963.508705103 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n8.1317 0.3828\n26.7038 0.0271\n43.1902 0.0229\n57.8054 0.7455\n84.1500 0.0282\n91.3020 0.5328\n98.7254 0.4921\n132.9168 0.1723\n152.3353 0.1450\n155.1297 0.1261\n162.2491 0.2625\n183.9881 0.1259\n191.7469 0.4038\n206.4368 0.2518\n246.6857 1.6496\n267.4603 29.1521\n275.0550 21.4648\n280.7555 5.1087\n313.2934 21.6878\n335.5813 27.6179\n352.0395 1.1999\n413.8635 3.7537\n418.4466 0.0535\n512.9652 12.7809\n600.6256 0.6543\n611.3225 3.3447\n636.1599 0.0738\n674.1936 13.9549\n700.6653 5.6793\n701.5261 8.3268\n711.5062 0.8923\n714.9793 26.9715\n736.1102 75.2100\n758.0953 9.1566\n772.0051 11.3021\n788.6128 20.4064\n799.2874 26.0036\n838.4157 3.5034\n861.2884 0.8583\n865.0096 20.6196\n897.2398 110.9021\n900.0782 222.9880\n905.2101 234.0907\n928.2345 16.0755\n930.7477 59.5098\n967.0623 0.3009\n982.3162 2.9872\n994.2639 0.8776\n1018.3159 0.5106\n1033.4143 67.1864\n1058.6811 1.6685\n1106.6979 12.2292\n1130.4610 10.5759\n1174.5643 0.2601\n1192.3043 0.0257\n1214.0699 4.5507\n1224.7774 218.5893\n1231.7559 1.5777\n1261.7854 159.8802\n1328.6881 41.7232\n1331.2964 41.2758\n1341.3484 21.8392\n1347.5429 2.5826\n1365.4341 0.6757\n1376.0907 50.2787\n1382.9047 19.1421\n1424.5155 18.7794\n1481.7943 0.1284\n1491.6973 1.8712\n1492.6556 0.7668\n1494.7245 4.7808\n1500.3368 1.6566\n1500.5866 2.9802\n1512.8598 15.6216\n1515.4253 8.4730\n1546.6979 9.6134\n1643.3037 0.7938\n1665.1740 3.9141\n1703.0849 24.9991\n1780.5397 167.2731\n3046.7311 1.9977\n3047.6778 4.2615\n3049.7408 7.4382\n3056.4790 18.3032\n3095.4457 5.9563\n3110.4340 19.0483\n3114.4471 6.3436\n3118.4866 3.8601\n3120.6305 27.0865\n3127.0464 11.9034\n3141.5587 4.4625\n3143.4431 6.2415\n3172.9575 7.7676\n3178.3202 0.8338\n3188.6244 10.3752\n3196.3219 38.2227\n3207.9261 19.4095\n3451.7952 1.0140\n3535.2644 1.2643"
rotational.constants:"0.58347 GHz\n0.36733 GHz\n0.27403 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Alexander Yang"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C2899425): 48 ms
reading 35 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
35 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
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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: | 2012-08-03 |
| Contributor(s): | Alexander Yang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -963.508705103 hartree |
| Dipole moment: | 2.1394 debye |
| Rotational constants: | 0.58347 GHz 0.36733 GHz 0.27403 GHz |