Structure for 1-Nitroacetaldehyde o-(1,1-dinitroethyl)oxime
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
Ethanone, 1-nitro-, O-(1,1-dinitroethyl)oxime
NIST 07051315173D 1 1.00000 -901.22820
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
Ethanone, 1-nitro-, O-(1,1-dinitroethyl)oxime
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-07-05"
cas.number:"10565-52-3"
synonyms:"Ethanone, 1-nitro-, O-(1,1-dinitroethyl)oxime\nAcetaldehyde, 1-nitro-, O-(1,1-dinitroethyl)oxime\nAcetonitrolic acid, 1,1-dinitroethyl ester\nAcetonitrolic acid, O-(1,1-dinitroethyl) deriv."
method:"B3LYP/6-31G*"
dipole.moment:"2.0812 debye"
electronic.energy:"-901.228199893 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n24.3060 0.0165\n31.0292 5.0000\n41.2359 1.4908\n51.6355 0.1977\n70.4298 1.0302\n88.3431 3.9464\n104.9098 0.8468\n161.8077 4.4517\n207.3418 0.3890\n218.2599 0.4392\n233.9236 1.0981\n268.4503 2.1060\n297.6289 4.3843\n317.7183 3.2610\n345.8164 0.8753\n377.4777 3.0969\n427.3565 3.1154\n442.9162 1.5745\n454.8355 2.1081\n486.9595 10.0460\n535.1437 2.0033\n599.4916 23.1664\n671.5978 25.3409\n724.7559 7.3251\n734.8179 5.2078\n769.4297 18.0943\n791.1866 5.9626\n854.0970 23.6286\n862.1778 148.8372\n881.2915 15.6423\n940.7541 2.1716\n1003.4695 34.5803\n1039.7007 251.1177\n1070.6472 1.0829\n1147.1452 26.4450\n1185.3137 88.6837\n1194.5145 51.5395\n1280.8673 147.5056\n1384.6821 144.3228\n1385.9052 119.3742\n1416.3468 40.0403\n1436.6184 33.1418\n1447.2649 53.3280\n1491.3015 14.5650\n1498.5224 11.3802\n1500.4314 9.3300\n1507.2008 8.4875\n1669.7808 208.4672\n1700.2528 354.7223\n1705.4826 117.6879\n1752.0978 4.0716\n3081.3038 0.0848\n3103.7731 0.5156\n3144.1536 0.2423\n3186.0959 0.1897\n3191.4452 0.9264\n3199.1178 0.0781"
rotational.constants:"1.16562 GHz\n0.33874 GHz\n0.32513 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Michael Liou"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C10565523): 299 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: 40 ms
Ethanone, 1-nitro-, O-(1,1-dinitroethyl)oxime
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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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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: | 2013-07-05 |
| Contributor(s): | Michael Liou |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -901.228199893 hartree |
| Dipole moment: | 2.0812 debye |
| Rotational constants: | 1.16562 GHz 0.33874 GHz 0.32513 GHz |