Structure for (-)-trans-Isopiperitenol
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=C74410007)
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The Resolver thinks Mol
NIST 07091503533D 1 1.00000 -465.88425
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:"74410-00-7"
method:"B3LYP/6-31G*"
dipole.moment:"2.1810 debye"
electronic.energy:"-465.884252462 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n57.3372 0.2123\n86.3654 0.6167\n131.3191 1.3828\n169.9775 0.5426\n187.1645 0.3749\n188.7162 0.6946\n213.8163 0.1612\n283.8516 10.4928\n311.3150 11.0282\n317.5977 68.7503\n328.3930 3.7820\n374.6703 3.9162\n411.6356 12.6015\n481.4386 2.7482\n488.7781 3.2307\n518.6930 0.7343\n544.3067 1.8659\n593.3282 1.9758\n724.0883 1.5480\n736.9410 1.6494\n773.3924 1.9927\n850.7197 3.2391\n874.1699 6.6395\n885.4130 2.9173\n918.6244 4.5470\n930.2099 36.0257\n966.4534 5.8519\n975.6395 0.7340\n1017.9888 82.1454\n1036.5183 43.9868\n1044.9925 2.1099\n1052.2072 14.0648\n1070.6974 1.1804\n1080.0276 0.6822\n1105.9696 1.9736\n1147.1948 2.2246\n1179.6649 3.6107\n1216.6360 7.8942\n1224.8479 0.5086\n1253.2380 20.0136\n1273.2748 21.0448\n1324.3300 4.1438\n1352.5766 0.4435\n1379.5062 1.9957\n1391.7642 11.5162\n1401.8036 1.0143\n1415.9057 4.4862\n1438.0473 23.4789\n1440.0814 16.6526\n1444.3508 28.0667\n1477.1682 2.5909\n1500.4522 8.0662\n1508.5935 5.9557\n1509.4011 5.6588\n1520.2092 7.6829\n1525.1203 3.1071\n1526.4295 13.7151\n1727.7397 12.4139\n1737.4135 8.3640\n3022.1303 8.4058\n3029.2720 35.8743\n3030.7366 30.9111\n3031.2725 11.6451\n3043.3954 44.4445\n3055.9928 43.9013\n3072.6285 28.3374\n3073.8635 21.3258\n3076.9769 25.9620\n3086.8166 46.2227\n3123.7821 20.2049\n3124.8576 24.3139\n3157.3757 26.0373\n3163.3242 12.6491\n3243.7217 15.1907\n3735.6745 8.0259"
rotational.constants:"1.47392 GHz\n0.85959 GHz\n0.72377 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Avi Newman"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C74410007): 76 ms
reading 27 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
27 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 ms
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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.
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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- Selection (distributed with Flot)
- Axis labels
Additonal code used was developed at NIST: plot-data.js.
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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: | 2015-07-09 |
| Contributor(s): | Avi Newman |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -465.884252462 hartree |
| Dipole moment: | 2.1810 debye |
| Rotational constants: | 1.47392 GHz 0.85959 GHz 0.72377 GHz |