Structure for 1,18-Octadecanediol
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 getValue allowjavascript null
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/inchi?Str3File=C3155439)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C3155439
The Resolver thinks Mol
NIST 07091508243D 1 1.00000 -859.25762
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:"2015-07-09"
cas.number:"3155-43-9"
method:"B3LYP/6-31G*"
dipole.moment:"0.0003 debye"
electronic.energy:"-859.257623035 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n9.0518 0.2784\n16.7937 0.0334\n24.1258 0.0001\n29.7603 3.7197\n39.0536 0.0000\n44.6078 1.2536\n54.8886 0.0000\n69.4917 0.0000\n72.3020 0.1915\n81.2549 3.6220\n96.7233 2.1526\n106.0909 0.0000\n112.3086 0.0000\n116.1242 0.0000\n124.0617 0.0000\n129.7771 2.1591\n148.5225 1.8367\n150.6381 0.0000\n165.7375 1.1036\n166.8774 0.0003\n167.0523 0.8603\n176.6662 0.3645\n176.6909 0.1221\n221.4206 0.3810\n222.2644 0.0000\n282.0826 13.1552\n314.1252 0.0000\n326.7031 248.2670\n328.4232 0.0010\n354.7605 0.0000\n410.6027 9.9410\n414.2581 9.5217\n470.0486 0.0000\n480.1202 0.0000\n513.1928 7.0504\n523.6377 2.5455\n534.2309 0.0000\n736.8971 0.0310\n736.9904 2.2533\n737.7767 8.6978\n739.8428 0.0006\n744.9074 2.0748\n753.5351 0.0001\n766.0286 1.2607\n783.0263 0.0000\n805.9557 1.0788\n834.7242 0.0000\n868.8288 2.2742\n906.3647 0.0000\n945.2246 5.4545\n978.6667 0.0001\n984.0759 0.1538\n984.1054 2.3845\n991.2795 20.3892\n1005.9255 0.0001\n1011.8321 0.0000\n1018.9762 9.5754\n1030.7286 6.3996\n1040.2502 20.5811\n1047.9341 0.0000\n1051.9609 0.0000\n1063.2969 7.4891\n1071.5825 0.0006\n1074.1425 0.0004\n1074.3900 9.4032\n1074.7945 7.1742\n1074.8970 1.4289\n1077.4631 0.0044\n1077.7381 0.0372\n1086.2423 201.3584\n1086.6453 0.2275\n1105.8745 4.9267\n1130.6137 0.0000\n1146.6397 20.7873\n1150.4419 0.0000\n1222.4719 0.0000\n1224.7750 2.3525\n1236.5976 4.8665\n1241.4385 0.0000\n1254.9179 0.0000\n1260.9974 2.3369\n1274.5230 5.5755\n1281.4392 0.0000\n1293.8598 0.0000\n1302.1810 3.5724\n1311.9249 5.2146\n1321.6103 0.0000\n1328.8088 0.0000\n1333.9100 7.2648\n1336.5167 0.0001\n1340.2856 0.0001\n1340.5027 0.5101\n1345.8144 0.1224\n1347.5128 0.0002\n1348.2722 0.1496\n1352.3446 0.0000\n1353.4815 0.9589\n1356.3915 0.1128\n1356.6001 0.0001\n1368.0305 0.0000\n1385.6223 1.0157\n1399.3986 0.0000\n1408.3258 17.1096\n1414.7845 0.0001\n1421.3444 15.7213\n1425.0321 0.0009\n1426.6798 0.0001\n1427.0225 0.0362\n1428.8363 0.0004\n1429.1070 1.1958\n1445.1153 88.3142\n1445.1589 15.2131\n1511.5248 0.0118\n1511.5540 0.0000\n1512.9777 0.0124\n1513.0035 0.0428\n1514.9114 0.0000\n1515.0356 0.0701\n1516.7921 0.4015\n1517.0324 0.0000\n1518.8832 0.0000\n1522.1447 0.4912\n1526.1387 0.0000\n1530.4599 0.5234\n1534.7723 0.0000\n1538.8128 0.7924\n1542.2503 0.0000\n1544.8188 3.5920\n1547.4845 0.0073\n1547.5618 2.5930\n2984.0760 57.6906\n2984.3834 60.0266\n3008.0282 11.7980\n3008.8159 10.0108\n3009.5548 1.1622\n3009.8436 0.0095\n3010.7958 0.1600\n3011.2520 0.9357\n3012.4874 3.4154\n3012.8816 0.4220\n3014.4758 2.7330\n3014.6468 0.0609\n3015.3185 0.0256\n3017.9492 8.7075\n3021.4234 0.0272\n3024.6625 22.7612\n3027.4251 0.0110\n3029.2769 416.5184\n3030.4348 0.0149\n3030.7255 8.7646\n3031.4478 1.3281\n3032.8929 11.4599\n3034.9286 0.0162\n3037.4917 8.2778\n3041.1410 0.0002\n3045.8197 5.3791\n3051.2800 0.0208\n3057.1841 6.9404\n3062.5968 0.0007\n3067.0957 13.4404\n3071.0347 0.0157\n3074.4106 13.0119\n3077.2824 0.0979\n3079.2210 439.2997\n3095.8260 29.8024\n3095.8439 137.7081\n3738.7809 17.0916\n3738.7849 0.3043"
rotational.constants:"4.37516 GHz\n0.03123 GHz\n0.03112 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C3155439): 642 ms
reading 58 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
58 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 ms
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)
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: | 2015-07-09 |
| Contributor(s): | Ashley Zhang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -859.257623035 hartree |
| Dipole moment: | 0.0003 debye |
| Rotational constants: | 4.37516 GHz 0.03123 GHz 0.03112 GHz |