Structure for Tetrahydrozoline
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/inchi?Str3File=C84220)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C84220
The Resolver thinks Mol
1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-
NIST 06211318083D 1 1.00000 -614.52549
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-06-21"
cas.number:"84-22-0"
synonyms:"1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-\n2-Imidazoline, 2-(1,2,3,4-tetrahydro-1-naphthyl)-\n(±)-Tetrahydrozoline\n2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline"
method:"B3LYP/6-31G*"
dipole.moment:"2.4507 debye"
electronic.energy:"-614.525486419 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n45.6393 2.0978\n53.1911 0.4737\n75.0882 1.1635\n137.2563 0.7055\n164.9209 0.7462\n189.0005 2.3155\n262.3434 6.6516\n266.9297 2.9409\n301.9827 0.6406\n311.3267 2.7995\n386.1083 0.6963\n435.3958 3.3234\n452.1776 4.1683\n472.0136 1.2732\n514.4031 0.6170\n584.0471 83.0268\n591.1269 1.0450\n632.1562 8.6186\n693.0826 1.7405\n702.1196 3.1987\n754.0561 51.5887\n763.8874 12.7285\n778.0258 7.3438\n789.8038 3.3919\n822.7210 3.6950\n875.2512 1.0824\n881.8280 0.7747\n893.1114 0.3814\n915.1975 0.6229\n925.4694 3.1978\n948.0721 0.5078\n960.0243 0.4668\n988.1623 0.1769\n996.3461 10.5403\n1008.4193 21.7596\n1015.2592 7.9922\n1060.4017 6.8320\n1065.4273 5.2981\n1084.2259 3.4486\n1108.2302 3.7379\n1121.2752 3.7211\n1140.7882 1.6078\n1175.5426 3.0641\n1195.9167 0.3694\n1201.1876 0.7173\n1211.2839 7.7622\n1224.6787 3.2301\n1226.8070 2.0186\n1251.7587 1.7014\n1276.2542 17.2659\n1283.4099 4.4969\n1307.8204 5.4640\n1318.8285 5.7230\n1329.5909 28.7514\n1348.0656 5.9415\n1358.0138 10.5802\n1363.4123 18.8316\n1388.7023 2.2923\n1393.0167 2.2153\n1400.9032 2.9921\n1474.5148 78.5883\n1494.6835 4.8434\n1507.3166 2.5779\n1522.9141 6.3865\n1526.5263 1.3778\n1530.5438 0.9542\n1540.3740 18.8536\n1553.0089 1.8294\n1633.8646 1.8677\n1661.8609 1.2930\n1709.3318 120.9279\n3009.6620 55.2980\n3010.9100 23.1916\n3035.3853 55.3758\n3036.8959 28.1220\n3046.5908 5.9561\n3054.9906 14.2973\n3068.5139 41.8968\n3084.5586 55.5164\n3094.2058 44.0520\n3097.9100 34.7182\n3103.7036 47.1138\n3170.3546 11.8886\n3179.0438 1.3967\n3191.8091 24.5478\n3206.2861 30.1721\n3566.4423 7.7752"
rotational.constants:"0.98396 GHz\n0.46900 GHz\n0.35654 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Michael Liou"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C84220): 339 ms
reading 31 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
31 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 10 ms
1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-
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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.
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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.
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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: | 2013-06-21 |
| Contributor(s): | Michael Liou |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -614.525486419 hartree |
| Dipole moment: | 2.4507 debye |
| Rotational constants: | 0.98396 GHz 0.46900 GHz 0.35654 GHz |