Structure for tropan-3β-ol
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 logLevel null
Jmol getValue allowjavascript null
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/inchi?Str3File=R510211)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=R510211
The Resolver thinks Mol
NIST 06241411553D 1 1.00000 -443.83665
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:"2014-06-24"
webbook.id:"R510211"
method:"B3LYP/6-31G*"
dipole.moment:"2.1277 debye"
electronic.energy:"-443.836653317 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n130.1963 0.1778\n183.8913 0.6806\n219.3964 2.1690\n224.0315 0.3877\n286.4127 45.8550\n307.4112 38.5018\n325.3727 29.0236\n359.9570 4.8745\n383.5571 5.5177\n405.3477 0.4556\n476.7015 8.3212\n517.4516 1.0058\n613.2532 8.3023\n729.8758 4.6919\n759.3249 1.5860\n788.1164 1.7707\n803.4605 13.6669\n833.5162 0.7191\n858.7071 3.7720\n886.6510 0.1488\n928.2085 8.7983\n982.3199 3.6729\n987.0451 1.8372\n1003.2360 1.2618\n1034.7202 5.7543\n1054.0987 24.2108\n1083.4448 38.0512\n1098.5049 94.4152\n1119.5006 2.6050\n1159.6398 1.8880\n1166.9727 5.9603\n1169.2565 12.0251\n1185.7455 2.4412\n1227.0081 12.3566\n1252.1482 6.3791\n1267.3743 23.2690\n1272.2583 20.2758\n1297.0982 0.4775\n1306.7327 6.7455\n1323.3606 6.0345\n1343.8054 2.5704\n1351.8424 15.5383\n1364.1989 2.0385\n1370.0184 5.9478\n1405.7119 32.9774\n1420.6899 16.7879\n1461.2564 6.1148\n1483.6604 0.1712\n1504.6058 0.7026\n1517.4712 2.9965\n1519.7434 5.6549\n1523.0344 6.3891\n1539.6634 1.0873\n1545.0002 12.0147\n2960.4052 71.9297\n2978.4908 51.4690\n3027.5482 43.9003\n3057.3914 21.2583\n3063.2169 12.9440\n3070.5521 18.1738\n3076.7163 63.4316\n3081.3497 80.5632\n3089.1757 11.6757\n3095.2916 5.7093\n3098.2926 15.6517\n3107.1643 29.6797\n3115.8767 67.4086\n3118.5424 34.8203\n3734.5925 7.0958"
rotational.constants:"2.31824 GHz\n1.05672 GHz\n1.03447 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Sejal Aggarwal"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=R510211): 170 ms
reading 25 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
25 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 9 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:
- 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: | 2014-06-24 |
| Contributor(s): | Sejal Aggarwal |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -443.836653317 hartree |
| Dipole moment: | 2.1277 debye |
| Rotational constants: | 2.31824 GHz 1.05672 GHz 1.03447 GHz |