Structure for Isoflurophate
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=C55914)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C55914
The Resolver thinks Mol
NIST 07141412263D 1 1.00000 -904.04934
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:"2014-07-14"
cas.number:"55-91-4"
method:"B3LYP/6-31G*"
dipole.moment:"4.2172 debye"
electronic.energy:"-904.049337823 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n16.2816 1.3531\n31.7384 0.0475\n47.4058 1.0436\n58.0944 0.2430\n113.8369 1.7694\n170.0046 2.8898\n228.3974 0.0221\n234.7731 0.0701\n241.5393 1.0790\n258.7561 0.1650\n266.0743 0.6197\n280.5570 11.8038\n319.3538 2.0493\n340.3213 1.1473\n373.7203 1.7080\n417.7880 23.2803\n420.2036 10.3136\n454.7381 0.4404\n484.9680 29.7400\n496.3318 21.6012\n543.3786 37.0382\n729.3847 10.3618\n787.5831 28.6540\n857.3824 86.9129\n902.7591 59.4941\n913.1044 21.2536\n949.4044 0.5095\n950.0124 2.1560\n959.1179 2.5275\n960.1036 0.7984\n1007.0937 568.5874\n1037.2821 384.1478\n1144.1592 28.9933\n1145.4872 32.8396\n1170.2373 10.9837\n1170.3869 7.4849\n1217.3406 23.6266\n1218.9190 13.0839\n1339.5111 240.6057\n1381.2216 7.3486\n1385.8775 4.8251\n1408.6339 20.6235\n1412.7394 7.6996\n1432.6070 9.9016\n1434.5712 16.2885\n1447.4399 20.6020\n1448.9220 12.9046\n1510.5787 1.7649\n1510.9809 0.6003\n1516.6277 0.3405\n1517.5496 0.9046\n1523.2557 3.0828\n1523.9257 3.3261\n1538.9581 7.2680\n1540.9895 7.2787\n3056.5652 9.8009\n3058.4320 10.7923\n3061.4592 15.2947\n3063.2512 14.1213\n3068.0508 12.2401\n3084.6463 6.8473\n3123.8199 3.5730\n3127.4065 1.2670\n3133.5723 44.0051\n3135.3685 38.8076\n3138.0517 22.6379\n3143.1338 17.3438\n3147.5018 21.5575\n3154.9424 8.1849"
rotational.constants:"1.42831 GHz\n0.59919 GHz\n0.54217 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ethan Ho"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C55914): 87 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: 8 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.
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- Selection (distributed with Flot)
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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: | 2014-07-14 |
| Contributor(s): | Ethan Ho |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -904.049337823 hartree |
| Dipole moment: | 4.2172 debye |
| Rotational constants: | 1.42831 GHz 0.59919 GHz 0.54217 GHz |