Structure for Behenic alcohol
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.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C661198)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C661198
The Resolver thinks Mol
1-Docosanol
NIST 11071316233D 1 1.00000 -941.30822
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
1-Docosanol
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:"661-19-8"
synonyms:"1-Docosanol\n1-Docosonol\nAbreva\nBehenic alcohol"
method:"B3LYP/6-31G*"
dipole.moment:"1.5051 debye"
electronic.energy:"-941.308220279 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n8.3956 0.0201\n16.1495 0.0310\n20.5059 0.0153\n32.9418 0.0881\n35.6768 0.2510\n43.0030 1.2012\n55.6976 0.3611\n58.0997 0.1632\n58.5731 1.1186\n76.7060 1.2911\n78.8842 0.0492\n90.8986 0.2804\n96.6912 1.3996\n99.0917 0.0071\n102.1572 0.0150\n116.4857 1.1642\n124.8661 0.1322\n130.3807 0.3964\n135.5639 0.9184\n144.9734 0.2803\n153.1772 0.5036\n161.0221 0.4165\n167.8846 0.1650\n172.5252 0.3100\n174.7359 0.6258\n177.4116 0.0126\n179.9527 0.1129\n195.7484 0.0546\n224.1940 0.7941\n253.9958 0.0012\n276.2253 0.7745\n283.8984 120.4522\n285.9190 0.4439\n330.5518 0.9744\n365.4550 1.6313\n385.5287 0.6285\n428.0133 2.5577\n442.7629 0.0298\n475.1182 3.4325\n493.3274 0.1741\n511.0419 3.7179\n525.7979 0.0417\n531.9202 2.9791\n737.9545 0.4732\n738.0889 0.0055\n738.5954 1.1176\n738.7463 10.8956\n740.0969 2.5803\n743.5802 0.0303\n749.7385 0.6520\n759.1866 0.0077\n772.3596 0.1651\n789.3649 0.1474\n810.9247 0.0105\n835.6200 0.3555\n863.3603 0.0028\n893.3348 0.4293\n905.6928 1.5069\n924.5954 0.0111\n956.1673 0.3737\n979.8825 0.5924\n983.4875 0.3982\n987.0706 0.0144\n991.1458 1.6320\n999.9877 1.4064\n1010.7659 6.3995\n1016.3062 0.2522\n1018.8872 0.3023\n1035.4294 6.3965\n1038.1906 4.8674\n1042.7329 0.0124\n1050.7218 0.7420\n1062.3270 0.2825\n1064.7943 0.1189\n1064.8258 35.8627\n1070.2984 3.8370\n1073.8742 0.2641\n1075.1510 0.0126\n1075.6522 1.6310\n1075.9408 3.5327\n1077.6211 0.2936\n1078.2235 1.5009\n1080.0526 0.0048\n1085.5743 39.7497\n1105.6480 4.7347\n1131.7201 0.6319\n1153.3028 1.0411\n1205.5153 1.5948\n1219.8568 0.0163\n1220.8839 15.3195\n1228.8730 0.1757\n1233.7115 3.1688\n1242.1161 0.0683\n1250.3280 9.2999\n1257.2759 0.0692\n1267.3998 4.9205\n1273.1873 0.0214\n1284.1160 11.5837\n1289.0876 0.0002\n1300.3412 7.2327\n1304.3003 0.0001\n1316.3854 10.3723\n1318.1149 0.1252\n1329.1207 0.2299\n1332.7405 3.9443\n1334.0332 0.7513\n1337.8348 0.0607\n1340.7589 0.0043\n1341.2605 0.0210\n1345.1845 0.1226\n1347.5629 0.0451\n1349.4380 4.6772\n1350.6851 0.0272\n1352.4094 0.1430\n1355.5837 0.0008\n1356.1991 0.0064\n1358.5275 0.0118\n1358.6436 0.0163\n1366.0152 1.2918\n1381.9318 2.0135\n1396.0229 0.5727\n1408.4035 0.8518\n1418.2779 0.3703\n1425.2448 0.3649\n1426.9044 0.0140\n1428.1349 0.1816\n1429.5268 0.2268\n1430.0044 0.0199\n1431.3364 0.0519\n1431.6256 0.0466\n1444.9067 1.0165\n1484.8967 12.4904\n1512.1908 0.0044\n1512.2162 0.0004\n1513.1311 0.0186\n1513.2320 0.0029\n1514.5585 0.0564\n1514.7872 0.0073\n1516.2427 0.0506\n1516.6212 0.0032\n1517.9634 0.1627\n1518.1620 0.0949\n1520.0934 0.0775\n1522.7478 0.2804\n1525.8031 0.2245\n1529.0949 0.2041\n1531.6227 5.7172\n1532.4617 0.4577\n1535.7354 0.1101\n1538.7645 0.8439\n1541.4262 0.0388\n1543.6284 1.5561\n1545.2894 0.0050\n1546.3392 8.4328\n1559.1629 3.3093\n2974.8039 54.3088\n2998.7962 59.8682\n3009.2707 0.0536\n3009.3276 0.0279\n3009.8964 0.0894\n3009.9774 0.0387\n3010.8135 0.7811\n3010.9364 0.0172\n3012.0312 1.0027\n3012.3974 0.3854\n3013.2742 0.7507\n3014.1918 0.3606\n3014.6613 3.2123\n3015.0456 2.2818\n3016.9813 0.0051\n3019.6531 3.3145\n3022.3795 0.0734\n3024.9505 8.6244\n3027.1665 3.3455\n3028.8400 37.3611\n3029.7807 520.2173\n3030.3167 0.0015\n3030.3563 0.0000\n3030.4966 0.0004\n3030.8547 0.0702\n3031.6360 0.0871\n3032.8886 0.5092\n3034.5906 0.4825\n3036.7783 0.7887\n3039.6445 0.3154\n3041.5386 43.9495\n3043.1719 0.2939\n3044.0429 58.3698\n3047.5842 0.2588\n3052.2845 0.0567\n3057.0697 1.0944\n3061.7510 0.0386\n3066.1762 5.8941\n3070.2503 0.5649\n3073.8700 31.2287\n3076.8753 0.9817\n3079.0086 503.2101\n3088.6437 126.6721\n3106.0520 70.0570\n3110.4356 45.8220\n3751.9240 9.5838"
rotational.constants:"3.70772 GHz\n0.02092 GHz\n0.02086 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C661198): 837 ms
reading 69 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
69 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 9 ms
1-Docosanol
Script completed
Jmol script terminated
__Exporter exportScale: 10
__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: | -941.308220279 hartree |
| Dipole moment: | 1.5051 debye |
| Rotational constants: | 3.70772 GHz 0.02092 GHz 0.02086 GHz |