Structure for 5-Decanol
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/cbook.cgi?Str3File=C5205345
The Resolver thinks Mol
5-Decanol
NIST 11071316233D 1 1.00000 -469.54777
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
5-Decanol
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-11-07"
cas.number:"5205-34-5"
synonyms:"5-Decanol\n(±)-5-Decanol\nNsc 244888\ndl-Decan-5-ol"
method:"B3LYP/6-31G*"
dipole.moment:"1.5831 debye"
electronic.energy:"-469.547774409 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n33.9972 0.0132\n42.8149 0.0641\n45.9293 0.3593\n84.7912 0.6460\n93.9239 0.7852\n114.7379 0.3419\n130.9200 0.4806\n138.5846 1.0139\n160.0736 0.0436\n206.5822 1.7688\n246.1743 0.6595\n252.8057 0.0122\n278.9428 33.6139\n306.0904 3.8658\n313.3346 96.3517\n329.4727 0.2441\n422.9269 3.2039\n477.6506 4.2747\n523.1468 3.8872\n524.3831 8.4838\n739.5813 3.7330\n745.6796 2.6351\n766.0711 0.1237\n799.6388 1.5173\n839.0517 0.6027\n887.1787 0.6639\n909.0052 0.3802\n916.9909 1.4353\n949.5278 3.6893\n1004.0343 1.3157\n1014.2244 43.4141\n1017.5822 9.7920\n1035.5197 14.3089\n1059.0188 3.9801\n1067.2270 0.5698\n1070.2914 1.1206\n1087.8376 0.8386\n1101.6637 14.2163\n1134.4177 4.1114\n1157.3965 15.9610\n1195.3401 7.6431\n1237.3259 8.2493\n1253.9634 12.0558\n1269.1218 3.5259\n1287.6208 11.0275\n1293.3302 15.7319\n1313.2701 1.8602\n1336.8932 2.2920\n1342.9513 0.8334\n1346.0120 1.3373\n1348.8019 12.9205\n1350.6310 0.2054\n1371.3981 2.1104\n1397.2565 2.0694\n1413.6397 15.7383\n1419.2120 4.1166\n1425.3092 6.3109\n1441.4358 0.4239\n1442.3804 2.2171\n1451.1048 14.9079\n1505.5192 1.9635\n1514.8358 0.5569\n1515.9815 0.3613\n1517.6850 0.6805\n1522.9010 0.4872\n1528.8198 1.0200\n1529.5963 5.1898\n1530.7297 5.6683\n1534.6820 1.0551\n1541.7023 2.8414\n1543.3153 3.0185\n2953.2735 45.2586\n3005.5033 19.9701\n3013.9578 1.0461\n3016.9182 5.9315\n3026.4675 37.2343\n3027.4286 15.1797\n3033.2114 6.2540\n3033.5037 50.9676\n3037.8035 6.6258\n3038.5174 43.9696\n3041.9022 72.4217\n3042.0857 17.5333\n3049.8168 0.1902\n3061.4438 3.0929\n3066.5131 30.1970\n3079.3398 67.6836\n3085.4665 83.0852\n3106.4021 65.1519\n3106.7718 70.8885\n3110.9430 43.8705\n3112.4561 42.7857\n3756.4323 5.9564"
rotational.constants:"2.03480 GHz\n0.29777 GHz\n0.26667 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C5205345): 568 ms
reading 33 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
33 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 17 ms
5-Decanol
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)
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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.
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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: | 2013-11-07 |
| Contributor(s): | Katherine Hafner |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -469.547774409 hartree |
| Dipole moment: | 1.5831 debye |
| Rotational constants: | 2.03480 GHz 0.29777 GHz 0.26667 GHz |