Structure for 3-Heptanol, 3-methyl-
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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The Resolver thinks Mol
3-Heptanol, 3-methyl-
NIST 11071316233D 1 1.00000 -390.92222
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
3-Heptanol, 3-methyl-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-11-07"
cas.number:"5582-82-1"
synonyms:"3-Heptanol, 3-methyl-\n(±)-3-Methyl-3-heptanol\n2-Ethyl-2-hexanol\n3-Methyl-3-heptanol"
method:"B3LYP/6-31G*"
dipole.moment:"1.4891 debye"
electronic.energy:"-390.922222522 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n60.2358 0.3998\n67.7724 0.2199\n95.2190 0.3248\n107.7363 0.4658\n144.0508 0.8568\n230.2406 8.7424\n237.5936 0.9498\n240.7534 0.7283\n261.2726 17.3912\n294.6146 5.3441\n318.9224 74.7095\n336.8677 9.6788\n343.9965 2.6154\n397.1067 2.3756\n444.0017 9.7144\n478.9824 2.0449\n584.3063 4.2915\n744.3100 2.9458\n751.6460 3.2350\n789.7739 2.7851\n802.0792 2.1771\n896.9407 3.4289\n912.6343 2.4562\n931.7527 3.2390\n961.3284 22.7500\n1008.0868 6.0810\n1016.2467 6.5960\n1031.3339 1.9124\n1062.7554 4.7344\n1082.3213 4.9374\n1109.5261 27.6630\n1123.0207 5.7430\n1160.6739 23.4750\n1209.4498 26.3964\n1226.3725 14.8840\n1268.2484 2.5337\n1304.8452 0.8089\n1322.0701 0.5912\n1340.6823 5.4641\n1348.4216 13.5332\n1373.5491 7.9413\n1393.4635 4.9189\n1411.9331 21.5917\n1425.0806 2.4147\n1439.3733 3.6629\n1442.5107 11.0313\n1444.2345 5.1981\n1499.5465 0.6235\n1511.4226 0.6405\n1518.0963 0.3930\n1526.3367 1.1333\n1527.9941 5.5929\n1530.2894 0.5857\n1532.1853 8.0003\n1539.0581 3.6905\n1542.9342 3.3853\n1545.6439 5.3819\n3021.1239 14.0149\n3027.8109 3.3428\n3033.4032 9.1629\n3039.0135 48.1423\n3040.7949 49.5683\n3047.0549 22.6676\n3051.6563 17.5244\n3052.3763 24.2505\n3063.5996 6.2857\n3076.0892 14.3089\n3092.3176 16.0376\n3106.0429 48.4814\n3108.4458 65.4758\n3109.7391 56.4583\n3111.6696 49.8831\n3118.3288 41.7990\n3138.6887 25.1748\n3747.8389 5.9545"
rotational.constants:"3.79133 GHz\n0.63341 GHz\n0.62150 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C5582821): 189 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: 8 ms
3-Heptanol, 3-methyl-
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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)
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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.
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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: | 2013-11-07 |
| Contributor(s): | Katherine Hafner |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -390.922222522 hartree |
| Dipole moment: | 1.4891 debye |
| Rotational constants: | 3.79133 GHz 0.63341 GHz 0.62150 GHz |