Structure for 4-Cyclohexyl-2-bromo-acetanilide
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
Acetamide, N-(2-bromo-4-cyclohexylphenyl)-
NIST 11121313213D 1 1.00000 -3246.04702
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
Acetamide, N-(2-bromo-4-cyclohexylphenyl)-
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:"5422-53-7"
synonyms:"Acetamide, N-(2-bromo-4-cyclohexylphenyl)-\nNsc 11355"
method:"B3LYP/6-31G*"
dipole.moment:"4.8130 debye"
electronic.energy:"-3246.04702300 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n25.1272 0.1499\n43.1903 0.5647\n51.4688 2.0331\n61.9546 0.2598\n76.3903 0.9070\n101.7146 0.6784\n159.8638 0.0032\n172.9673 0.1988\n195.7948 0.1493\n218.2199 0.3926\n230.6287 0.1200\n240.7755 0.3236\n269.1149 3.7042\n294.8448 0.9502\n356.3617 0.5131\n387.6730 5.3488\n424.0595 2.7053\n436.9011 5.3880\n446.0370 0.8839\n457.8253 2.7150\n485.2568 0.7555\n509.4361 6.7017\n540.1687 12.5243\n548.3015 8.8650\n619.6463 7.1909\n655.7619 26.8024\n675.7634 34.8562\n693.8770 48.4863\n745.0432 2.3385\n787.0972 5.0493\n800.2744 0.3381\n810.9496 1.7992\n847.2553 9.7771\n851.1402 15.1411\n894.5316 12.5011\n899.7407 4.3691\n908.4450 3.3816\n924.4928 0.9440\n938.0515 2.6441\n940.2029 2.6462\n966.2915 0.2789\n1025.1434 18.5102\n1037.8880 30.8477\n1043.5370 1.3007\n1061.5955 8.8971\n1064.3274 0.4099\n1067.9969 14.2464\n1098.6379 0.0469\n1101.4684 0.0180\n1156.7096 0.9341\n1183.1261 3.1516\n1212.7009 0.3151\n1228.6344 1.8149\n1260.5324 33.8753\n1270.1491 6.7152\n1302.4637 3.0240\n1308.0487 4.8548\n1312.8112 11.2146\n1338.7821 47.8910\n1347.3484 4.0735\n1348.8331 363.0296\n1363.6997 22.3325\n1380.9791 0.8534\n1389.2823 0.2154\n1400.3021 0.3366\n1402.7007 9.9653\n1409.3027 0.8546\n1426.0835 93.2911\n1450.1526 10.4920\n1484.6760 6.1214\n1502.6396 14.7933\n1510.7851 0.0190\n1515.3501 0.9706\n1516.9373 7.5897\n1517.1087 3.8649\n1521.7901 9.9450\n1536.1459 2.2665\n1552.7199 200.1212\n1611.9886 4.8734\n1659.3711 12.7532\n1793.9813 509.0298\n3010.0279 5.7121\n3021.3015 20.5326\n3021.7490 22.8798\n3027.2886 19.5885\n3028.7968 4.1379\n3034.7414 56.6113\n3066.9708 2.9164\n3071.6820 81.7796\n3073.3420 76.2521\n3075.2785 4.5378\n3076.5254 12.3812\n3082.3029 95.7483\n3136.1113 7.6295\n3173.2680 10.4973\n3187.2571 11.7737\n3217.9261 3.7902\n3231.0502 8.6632\n3559.9574 35.5841"
rotational.constants:"0.62188 GHz\n0.17318 GHz\n0.14530 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C5422537): 467 ms
reading 35 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
35 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 ms
Acetamide, N-(2-bromo-4-cyclohexylphenyl)-
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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: | 2013-11-12 |
| Contributor(s): | Katherine Hafner |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -3246.04702300 hartree |
| Dipole moment: | 4.8130 debye |
| Rotational constants: | 0.62188 GHz 0.17318 GHz 0.14530 GHz |