Structure for Octane, 1-(propylthio)-
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=C3698939)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C3698939
The Resolver thinks Mol
NIST 07081507473D 1 1.00000 -831.83871
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:"2015-07-08"
cas.number:"3698-93-9"
method:"B3LYP/6-31G*"
dipole.moment:"1.6290 debye"
electronic.energy:"-831.838708673 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n13.9826 0.0000\n36.2504 0.1198\n41.2430 0.2482\n47.4588 0.4546\n71.1290 0.4979\n85.0031 0.0526\n100.3250 0.0008\n112.1070 1.4457\n125.6782 0.0365\n157.4451 0.1255\n161.7676 0.3151\n164.3461 0.0306\n177.9337 0.2359\n239.8512 0.0006\n249.3155 0.0002\n259.1246 0.6534\n324.3456 0.4170\n335.4872 0.0256\n387.8259 0.5464\n458.7225 0.0027\n489.5922 0.2567\n739.1838 4.8378\n744.2655 0.2865\n752.3816 5.0929\n757.8086 1.5424\n762.8603 4.3483\n771.0794 0.6654\n804.8440 0.0591\n871.2325 0.7076\n883.0000 0.3458\n905.8426 1.6694\n912.0304 2.5304\n955.4412 0.0067\n999.1577 0.1674\n1021.1095 0.0804\n1033.2716 0.3701\n1050.0865 0.1187\n1052.5249 0.0128\n1067.4476 0.4186\n1072.4562 0.1185\n1077.7941 0.8934\n1077.9719 0.3459\n1101.9894 0.7390\n1121.1059 7.8168\n1148.1289 1.0447\n1227.0573 0.0528\n1238.9050 21.3765\n1258.7582 0.0071\n1264.4147 0.0353\n1274.3142 13.2999\n1293.1511 14.1108\n1305.8216 0.0042\n1331.0569 7.8623\n1337.1318 0.3494\n1338.1101 0.0001\n1342.7065 0.1842\n1353.4246 0.0751\n1355.8035 0.1041\n1375.7324 1.4831\n1395.1836 1.4976\n1411.3175 4.1028\n1426.7610 0.1038\n1429.1136 0.4825\n1439.7953 1.3321\n1441.8929 0.9792\n1510.6602 10.8794\n1514.0832 0.4745\n1514.9606 0.8750\n1517.7961 0.9025\n1519.3453 0.7314\n1523.5042 0.0816\n1523.7807 0.8341\n1528.5377 6.5282\n1530.0577 5.7691\n1532.2206 0.3424\n1538.9944 3.0374\n1539.9628 0.3029\n1544.9963 4.1744\n3011.5678 0.3237\n3013.3297 0.8764\n3016.4218 0.0968\n3022.8249 8.2068\n3028.6530 107.0573\n3032.2319 0.0472\n3036.8478 4.8187\n3037.3662 0.3579\n3038.1556 10.4357\n3041.8494 42.1175\n3044.2415 23.2207\n3045.3364 83.5017\n3046.3431 1.8459\n3051.2544 44.7883\n3059.5353 0.0092\n3070.1256 32.5649\n3073.0077 0.4176\n3076.9322 70.7446\n3091.2489 26.9175\n3097.1481 61.2865\n3106.2766 70.1426\n3111.3724 45.2093\n3114.1437 65.5419\n3116.5701 39.2078"
rotational.constants:"5.61882 GHz\n0.13420 GHz\n0.13225 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C3698939): 87 ms
reading 36 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
36 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 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.
Notice: A plot could not be displayed here becuse plotting data currently requires a JavaScript and HTML 5 canvas enabled browser.
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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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- Selection (distributed with Flot)
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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: | 2015-07-08 |
| Contributor(s): | Ashley Zhang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -831.838708673 hartree |
| Dipole moment: | 1.6290 debye |
| Rotational constants: | 5.61882 GHz 0.13420 GHz 0.13225 GHz |