Structure for 1-Decanamine, N-(phenylmethylene)-
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The Resolver thinks Mol
1-Decanamine, N-(phenylmethylene)-
NIST 07111311473D 1 1.00000 -718.83145
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
1-Decanamine, N-(phenylmethylene)-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-07-11"
cas.number:"20172-41-2"
synonyms:"1-Decanamine, N-(phenylmethylene)-\nDecylamine, N-benzylidene-\n(Benzylidene)(decyl)amine"
method:"B3LYP/6-31G*"
dipole.moment:"1.2610 debye"
electronic.energy:"-718.831448230 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n19.7326 0.1643\n25.9164 0.0106\n31.6696 0.0331\n37.6111 0.0075\n67.1245 0.1013\n76.2755 0.0529\n77.6363 0.1626\n101.7516 0.0746\n125.6568 0.4442\n127.2609 0.9537\n137.1690 0.0827\n138.9680 0.0544\n164.2284 0.2113\n169.1359 0.0906\n211.6773 14.5190\n212.4549 1.2776\n248.1710 0.0026\n258.8414 0.0182\n297.7709 0.2151\n333.5294 0.4661\n383.7428 0.6755\n418.7935 0.0857\n430.9990 0.3446\n458.4305 1.3363\n498.9451 0.0631\n513.7764 5.4562\n541.5089 3.5644\n633.4977 0.0672\n675.8533 8.7096\n708.6959 20.4477\n737.7589 4.6186\n739.8651 0.7983\n745.7455 6.9092\n759.7700 4.0933\n775.5103 20.6116\n800.4421 0.6219\n858.9410 1.1125\n865.3763 0.0258\n878.0636 10.6095\n904.2433 1.8174\n922.6490 0.0196\n935.6060 0.7676\n973.1954 2.8079\n977.2044 0.1145\n986.6303 3.3718\n1002.8590 0.2107\n1003.9287 1.0669\n1017.7988 0.8912\n1018.8892 2.7571\n1021.8396 2.2881\n1042.3633 1.8790\n1054.3468 2.2563\n1057.7965 0.2771\n1062.2041 21.4579\n1068.4397 0.2437\n1075.5140 0.0729\n1076.1175 1.1266\n1097.1413 4.7311\n1113.2346 1.7194\n1150.2882 2.5011\n1182.0328 0.0918\n1191.9558 0.8956\n1204.6589 6.7760\n1226.8381 0.0029\n1238.3499 2.9690\n1254.8598 15.6614\n1260.2752 0.1392\n1280.3025 3.3708\n1296.6371 0.0311\n1318.9804 8.9949\n1326.5230 0.0845\n1336.2781 0.0293\n1342.9485 0.2942\n1344.2795 9.0953\n1346.4562 0.2117\n1353.0467 0.0117\n1354.9764 0.2040\n1358.7781 8.2864\n1367.7509 1.8718\n1391.5102 22.4648\n1410.5383 27.7327\n1420.1337 4.2945\n1426.8539 0.2795\n1427.6818 0.2451\n1440.5929 13.1974\n1440.7412 25.3032\n1495.4788 3.6447\n1505.7902 6.6613\n1513.4003 0.0379\n1513.7724 0.0939\n1517.0686 0.0256\n1517.2799 0.1718\n1522.3649 0.5270\n1529.0385 1.6914\n1529.5829 4.1266\n1536.1183 0.8935\n1541.7786 0.0472\n1543.8359 2.4319\n1545.5191 4.4622\n1639.8379 5.4248\n1662.4624 1.7967\n1739.3345 73.2313\n3010.0839 0.6104\n3010.7237 0.2498\n3013.1943 0.2186\n3013.5066 2.0552\n3016.8593 15.0564\n3017.8460 1.2088\n3023.5309 4.5439\n3028.2239 11.3952\n3030.3921 228.2754\n3030.7897 0.5346\n3032.7510 0.0036\n3036.1103 5.2745\n3037.4567 2.1706\n3041.1526 41.7936\n3042.0215 62.8063\n3045.0087 0.4425\n3054.7501 0.0053\n3064.5088 5.3521\n3073.0590 22.7773\n3079.5099 227.6974\n3105.6749 70.3874\n3110.4002 45.8369\n3174.4939 8.4538\n3184.5145 0.8393\n3195.4047 30.1321\n3207.6155 31.4371\n3223.0350 6.3652"
rotational.constants:"1.68667 GHz\n0.06789 GHz\n0.06552 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Michael Liou"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C20172412): 52 ms
reading 45 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
45 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 ms
1-Decanamine, N-(phenylmethylene)-
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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: | 2013-07-11 |
| Contributor(s): | Michael Liou |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -718.831448230 hartree |
| Dipole moment: | 1.2610 debye |
| Rotational constants: | 1.68667 GHz 0.06789 GHz 0.06552 GHz |