Structure for 4-Ethylphenethylamine
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The Resolver thinks Mol
Benzeneethanamine, 4-ethyl-
NIST 06261315303D 1 1.00000 -444.85166
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
Benzeneethanamine, 4-ethyl-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-06-26"
cas.number:"64353-29-3"
synonyms:"Benzeneethanamine, 4-ethyl-\n4-Ethylphenethylamine"
method:"B3LYP/6-31G*"
dipole.moment:"1.3984 debye"
electronic.energy:"-444.851659157 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n35.8572 0.4532\n38.9827 1.1254\n58.9302 0.3355\n93.8806 4.8943\n150.3809 0.2583\n217.2428 0.1918\n248.7437 2.8666\n256.5114 35.5765\n308.1378 0.4982\n333.4347 19.4442\n391.0880 0.0309\n419.1131 0.0007\n429.0440 0.1054\n499.4002 9.2362\n597.5728 10.9122\n658.4664 0.0018\n725.3178 2.9115\n772.1559 2.0846\n795.7136 2.8375\n800.8664 3.7027\n831.0258 23.7857\n856.8787 0.4300\n858.8961 23.8514\n885.4121 131.2161\n958.3950 0.2995\n959.7724 0.0825\n978.3343 1.7621\n980.7582 0.7459\n1041.1783 2.2082\n1050.5413 8.2936\n1081.5790 8.6317\n1092.1206 10.4009\n1101.2845 8.9103\n1149.7154 8.7999\n1168.9095 1.0937\n1217.9720 0.0836\n1230.4396 0.4158\n1239.1508 1.7926\n1278.2981 0.8111\n1287.1403 0.1857\n1330.6628 3.0499\n1361.7969 0.7827\n1364.6228 0.1630\n1368.4546 0.3919\n1373.0038 6.5082\n1435.8593 1.2341\n1438.9826 20.5156\n1466.1090 4.7380\n1517.6511 0.5437\n1520.3699 1.7274\n1526.1072 7.0608\n1538.6050 1.6989\n1545.3071 2.3904\n1564.4437 17.1948\n1628.7335 0.0029\n1674.7342 0.2888\n1696.1674 24.1102\n2957.4745 71.6187\n3032.6013 30.7945\n3041.5052 34.4282\n3046.6968 35.5202\n3070.1196 26.7170\n3075.0947 10.6357\n3094.2874 30.2244\n3115.3777 50.6289\n3120.5023 34.8318\n3165.2062 17.2311\n3166.9664 11.8373\n3182.2293 50.0199\n3186.0215 2.1997\n3457.0920 3.6154\n3542.1995 0.9248"
rotational.constants:"3.05898 GHz\n0.44950 GHz\n0.44003 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Jennifer Skerritt"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C64353293): 96 ms
reading 26 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
26 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 ms
Benzeneethanamine, 4-ethyl-
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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: | 2013-06-26 |
| Contributor(s): | Jennifer Skerritt |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -444.851659157 hartree |
| Dipole moment: | 1.3984 debye |
| Rotational constants: | 3.05898 GHz 0.44950 GHz 0.44003 GHz |