Structure for 1-Pentanamine, N,N-diethyl
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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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R12814)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R12814
The Resolver thinks Mol
NIST 06241418093D 1 1.00000 -410.35527
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2014-06-24"
webbook.id:"R12814"
method:"B3LYP/6-31G*"
dipole.moment:"0.5162 debye"
electronic.energy:"-410.355271095 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n41.2364 0.0111\n49.0785 0.0103\n59.8204 0.0409\n83.4907 0.0534\n109.2542 0.0531\n144.9515 0.0320\n164.1320 0.8825\n188.3071 0.4494\n226.7774 0.0040\n248.4391 0.0047\n255.7462 0.1680\n268.8674 0.4998\n320.0498 0.7383\n341.6089 1.1186\n398.2219 0.5592\n433.4188 2.4542\n494.9098 1.4373\n543.9080 1.3714\n742.6444 3.0151\n773.3427 3.0855\n778.0408 6.2089\n787.2289 6.2700\n823.8462 1.5756\n864.7803 0.7645\n908.4863 2.2943\n937.8791 0.7895\n997.1054 1.0054\n1006.4448 4.5021\n1028.1659 0.5770\n1056.4017 1.6366\n1071.5147 0.4763\n1090.5959 14.9832\n1094.2598 45.0458\n1113.9012 3.1549\n1134.8361 10.1492\n1148.4877 11.9971\n1173.2132 14.9251\n1232.2394 13.4883\n1249.0720 21.9639\n1263.5805 2.1889\n1291.5008 9.4600\n1318.4047 3.7639\n1334.0291 5.6638\n1345.3385 3.7191\n1358.5141 8.5804\n1361.3127 4.8918\n1376.0284 1.4686\n1404.9114 19.7176\n1411.0538 38.9098\n1422.2212 1.0551\n1433.4263 11.8813\n1438.7071 10.5101\n1440.9695 3.9581\n1460.7220 3.7285\n1512.0300 0.7602\n1513.9087 0.3837\n1515.9660 0.0037\n1520.3331 2.6493\n1521.2940 2.6703\n1526.5031 0.3598\n1529.0870 3.1962\n1529.5899 5.5067\n1536.6517 0.9550\n1541.9921 4.0034\n1544.7551 3.1187\n1548.6539 5.0642\n2902.4041 39.8970\n2915.5976 135.4540\n3009.7579 41.7218\n3012.4513 14.9454\n3025.7040 17.5571\n3034.8188 27.4669\n3037.3104 17.5125\n3041.1558 46.1613\n3044.1094 29.3474\n3046.6313 34.2329\n3051.7140 29.9992\n3055.4651 12.2496\n3060.8488 10.3004\n3071.6236 20.7751\n3084.5023 82.5642\n3105.8241 69.9505\n3110.6729 43.8782\n3114.0135 53.6791\n3117.2690 40.9761\n3128.1902 32.3357\n3130.1310 39.1462"
rotational.constants:"2.64347 GHz\n0.44707 GHz\n0.40386 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Sonia Dermer"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R12814): 168 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: 9 ms
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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)
The interactive plot requires a browser with JavaScript and HTML 5 canvas support.
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.
Moving the mouse pointer over or near a line will display the coordinates of the peak. The number of digits shown do not reflect the uncertainty of the value.
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Additonal code used was developed at NIST: plot-data.js.
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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: | 2014-06-24 |
| Contributor(s): | Sonia Dermer |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -410.355271095 hartree |
| Dipole moment: | 0.5162 debye |
| Rotational constants: | 2.64347 GHz 0.44707 GHz 0.40386 GHz |