Structure for Methanimidamide,N'-[2-chloro-4-(dimethylamino)phenyl]-N,N-dimethyl-
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
Methanimidamide, N'-[2-chloro-4-(dimethylamino)phenyl]-N,N-dimethyl-
NIST 07241315543D 1 1.00000 -1053.23616
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
Methanimidamide, N'-[2-chloro-4-(dimethylamino)phenyl]-N,N-dimethyl-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-07-24"
cas.number:"53666-30-1"
synonyms:"Methanimidamide, N'-[2-chloro-4-(dimethylamino)phenyl]-N,N-dimethyl-"
method:"B3LYP/6-31G*"
dipole.moment:"1.4950 debye"
electronic.energy:"-1053.23615786 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n32.4570 2.2736\n43.1958 1.0485\n49.0200 1.1355\n55.1049 1.4103\n69.0129 1.9276\n119.0509 5.4727\n148.9500 2.0183\n155.3748 3.7085\n169.6415 0.3606\n174.3709 1.5521\n216.1777 2.8810\n218.9379 0.2290\n232.7932 2.2611\n271.0462 3.8053\n279.9935 1.4629\n341.6723 8.7740\n347.6432 7.3880\n368.4632 7.6733\n406.5018 1.4366\n430.9934 2.2503\n469.6734 1.5778\n490.3585 0.2790\n507.6089 3.9755\n566.4047 10.3408\n594.4533 7.1198\n609.0343 3.0084\n692.9844 3.8560\n714.5725 3.8400\n783.4131 22.5081\n819.4981 16.5142\n839.6593 31.1006\n872.0682 12.6398\n918.2277 1.6924\n941.5115 0.7579\n983.8242 60.6136\n992.9362 1.1339\n1058.9640 25.0041\n1090.9252 24.4396\n1097.7470 5.2822\n1125.8883 304.3313\n1141.3501 0.9858\n1148.4595 0.8096\n1159.3676 42.9471\n1179.3446 3.0452\n1185.9626 15.1891\n1211.6068 13.6808\n1263.1365 37.6668\n1274.5753 73.1512\n1294.1651 19.8433\n1301.4055 45.0878\n1342.6401 3.8662\n1378.8797 165.3614\n1421.9267 64.8849\n1447.4199 61.2653\n1459.2238 8.6008\n1466.8540 103.7964\n1478.2174 17.8707\n1494.2725 10.8178\n1504.6789 5.9244\n1509.6421 65.2655\n1513.3614 3.5165\n1519.6708 19.6691\n1522.9200 20.8239\n1533.9399 18.0855\n1542.2529 6.4470\n1550.8632 124.2486\n1559.6152 149.2094\n1566.7730 44.2843\n1586.7256 36.3900\n1669.4535 29.9095\n1726.4781 1002.3825\n2984.0511 70.0015\n2992.5591 121.1192\n3014.8234 68.2864\n3025.1996 122.3539\n3066.4884 47.5630\n3077.1787 22.6979\n3078.7457 50.7016\n3080.3659 33.0375\n3090.8587 31.9243\n3135.3158 3.3541\n3139.9054 20.2794\n3146.0365 51.8879\n3180.8403 1.2692\n3199.8616 10.4851\n3232.0494 17.2181\n3249.9688 4.7134"
rotational.constants:"1.24371 GHz\n0.23992 GHz\n0.20975 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Michael Liou"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C53666301): 347 ms
reading 31 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
31 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 ms
Methanimidamide, N'-[2-chloro-4-(dimethylamino)phenyl]-N,N-dimethyl-
Script completed
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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: | 2013-07-24 |
| Contributor(s): | Michael Liou |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -1053.23615786 hartree |
| Dipole moment: | 1.4950 debye |
| Rotational constants: | 1.24371 GHz 0.23992 GHz 0.20975 GHz |