Structure for Butane, 1-methoxy-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
Butane, 1-methoxy-3-methyl-
NIST 11121313213D 1 1.00000 -312.28439
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
Butane, 1-methoxy-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:"2013-11-12"
cas.number:"626-91-5"
synonyms:"Butane, 1-methoxy-3-methyl-\nEther, isopentyl methyl\n1-Methoxy-3-methylbutane\n4-Methoxy-2-methylbutane"
method:"B3LYP/6-31G*"
dipole.moment:"1.1305 debye"
electronic.energy:"-312.284385038 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n64.2215 3.0707\n84.3801 0.0599\n132.5158 1.4148\n141.9362 0.8888\n227.1544 0.0140\n238.7353 2.7213\n254.6949 0.4535\n304.5231 1.8482\n319.2285 0.5427\n419.1529 0.2591\n441.5127 1.2172\n501.0147 1.1241\n802.6409 0.3362\n837.1998 2.1601\n938.6261 1.2886\n956.1494 4.1894\n975.5382 0.2564\n991.9110 19.7665\n1009.2497 2.3922\n1068.7593 1.5561\n1155.6302 9.2680\n1167.9305 164.6277\n1184.7314 3.8523\n1206.2431 1.3640\n1212.0305 5.5342\n1238.2504 36.3187\n1267.0110 5.4105\n1324.6013 2.7751\n1331.3576 0.1222\n1382.4946 2.6215\n1396.5571 1.7033\n1430.1632 4.4991\n1445.9813 24.1225\n1452.6289 12.7904\n1504.5319 1.7751\n1514.3712 0.2619\n1514.6099 4.6266\n1521.0865 0.8865\n1528.5126 2.9741\n1534.5736 8.5329\n1535.6730 6.7828\n1541.4158 7.9198\n1561.5501 0.1996\n2958.7089 38.5774\n2984.0645 74.7534\n2994.7624 54.4207\n3005.1462 24.7023\n3024.0373 70.9327\n3036.3588 15.4110\n3037.9772 39.8940\n3043.9742 31.2700\n3080.8406 32.9580\n3099.3190 3.7952\n3105.7657 80.5782\n3110.4307 40.0330\n3113.8939 47.0947\n3131.9572 36.9851"
rotational.constants:"6.39466 GHz\n1.04658 GHz\n0.94797 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C626915): 56 ms
reading 21 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
21 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 ms
Butane, 1-methoxy-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: | 2013-11-12 |
| Contributor(s): | Katherine Hafner |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -312.284385038 hartree |
| Dipole moment: | 1.1305 debye |
| Rotational constants: | 6.39466 GHz 1.04658 GHz 0.94797 GHz |