Structure for 4-Quinolinol,4-ethenyl-1-ethyldecahydro-2-methyl-(2α,4β,4aα,8aβ)
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=C38463580)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C38463580
The Resolver thinks Mol
NIST 07081512223D 1 1.00000 -678.49139
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:"2015-07-08"
cas.number:"38463-58-0"
method:"B3LYP/6-31G*"
dipole.moment:"1.6225 debye"
electronic.energy:"-678.491390274 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n60.7704 0.0198\n69.8498 0.1122\n92.9676 0.2972\n95.7484 1.0879\n133.6476 0.2893\n153.2794 1.2211\n209.2824 0.0790\n222.7695 0.1092\n223.1629 0.0760\n240.3131 2.0001\n250.0135 0.0645\n263.2500 5.6668\n285.0431 2.0149\n320.5417 3.7832\n334.0046 0.6845\n340.0186 58.9488\n348.7981 18.4125\n376.4438 12.7406\n388.2271 7.7359\n404.7223 4.5113\n419.8867 2.7929\n464.9421 0.3037\n485.4103 1.1881\n488.5294 0.7723\n570.6885 3.3945\n582.3262 2.2788\n616.5307 21.4143\n645.3416 2.2933\n708.4810 9.7080\n760.8062 2.7640\n785.0351 6.6720\n795.3080 5.5893\n820.0065 7.3639\n861.2790 2.3755\n875.2428 2.8191\n898.6690 2.7084\n903.9465 0.5118\n925.1062 3.5075\n946.3488 32.6548\n949.3030 1.2432\n972.0687 9.7637\n978.2544 0.9312\n1003.6573 8.3858\n1032.5554 16.1414\n1036.7676 6.9701\n1041.9570 4.9351\n1046.2814 8.4879\n1075.6371 2.8998\n1078.7479 1.4963\n1100.9494 21.1088\n1106.7179 8.3845\n1112.4472 2.2899\n1117.1080 10.7398\n1125.7169 57.8421\n1128.5949 4.4948\n1179.4125 7.6512\n1190.4111 38.0753\n1213.2455 16.4141\n1227.5892 23.9398\n1240.0235 9.2619\n1251.0998 18.8931\n1295.1230 5.1889\n1299.3506 2.2048\n1321.5344 1.1611\n1324.1171 4.2585\n1334.1093 1.9329\n1344.8216 0.0671\n1350.2282 0.0708\n1374.6486 1.7074\n1381.7153 45.6862\n1388.7975 1.7399\n1390.5554 2.4112\n1396.1521 3.6242\n1401.4039 4.1315\n1408.4683 15.4523\n1412.9686 6.5645\n1415.6753 12.2499\n1433.4498 7.9222\n1438.3305 10.5561\n1458.9430 3.0705\n1461.4530 2.7189\n1510.0678 0.6651\n1516.5470 1.8479\n1517.5512 4.2419\n1518.1237 1.0990\n1519.2446 2.6518\n1525.6932 4.8209\n1527.6893 0.7285\n1534.3389 3.3504\n1536.9462 0.7066\n1544.0418 9.6418\n1721.9407 4.8249\n3005.0962 5.9187\n3017.1842 37.2995\n3018.6683 24.8678\n3026.2072 33.8067\n3027.0891 6.9292\n3033.1064 17.3838\n3040.2786 24.8945\n3042.5972 10.2472\n3045.3892 36.9760\n3051.3911 28.8091\n3054.6793 8.9454\n3063.8980 39.8684\n3070.0085 68.1161\n3070.6836 36.4520\n3072.3105 65.8457\n3084.3575 39.7313\n3097.9774 38.2182\n3113.0549 32.7351\n3114.4642 48.1934\n3127.1159 32.0757\n3132.0937 35.9392\n3145.2783 17.6882\n3169.7461 7.4055\n3246.8021 12.6759\n3725.6537 7.7308"
rotational.constants:"0.61566 GHz\n0.50725 GHz\n0.32438 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Avi Newman"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C38463580): 380 ms
reading 41 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
41 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 ms
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Jmol script terminated
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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:
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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: | 2015-07-08 |
| Contributor(s): | Avi Newman |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -678.491390274 hartree |
| Dipole moment: | 1.6225 debye |
| Rotational constants: | 0.61566 GHz 0.50725 GHz 0.32438 GHz |