Structure for 2,2-Difluorononane
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=C145853378)
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The Resolver thinks Mol
NIST 06281210063D 1 1.00000 -553.50873
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:"2012-06-28"
cas.number:"145853-37-8"
method:"B3LYP/6-31G*"
dipole.moment:"2.1550 debye"
electronic.energy:"-553.508727423 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n37.9759 0.5298\n44.2033 0.2517\n60.6215 0.1187\n93.0254 0.7727\n106.5411 0.1189\n147.8106 0.2577\n150.9838 0.4152\n162.6192 0.0439\n215.2746 0.4416\n241.5990 0.1036\n246.7867 0.0032\n270.2263 0.1745\n337.6150 2.6516\n366.6867 0.3732\n419.2785 1.3542\n429.6578 2.5775\n498.8739 3.6626\n529.3249 11.2318\n569.3339 4.0271\n738.3797 4.5552\n746.3903 0.0985\n775.7108 1.2141\n797.5923 4.6051\n841.9633 2.5794\n905.3170 0.7407\n922.8008 11.2402\n957.3661 46.9511\n979.6693 13.6195\n1008.0166 0.8563\n1021.5475 10.7794\n1042.2749 4.0597\n1056.2384 4.0889\n1073.5704 0.0844\n1076.5723 4.9912\n1085.8697 20.1719\n1142.0746 2.9912\n1193.4613 91.4871\n1224.2796 8.4937\n1253.2375 22.4700\n1264.7040 5.3700\n1278.6990 71.2924\n1300.4021 18.4694\n1319.5723 28.3461\n1335.2524 7.8926\n1343.2500 1.7333\n1352.6675 0.1254\n1361.2672 13.1769\n1370.7552 7.8566\n1410.0964 12.8543\n1426.6800 0.2682\n1429.3805 2.8794\n1442.1878 1.4955\n1447.2276 36.1182\n1505.1967 1.4398\n1515.3454 0.0286\n1515.5944 0.0726\n1518.2071 0.8465\n1521.5795 1.2216\n1521.8931 2.5844\n1529.3750 5.7151\n1530.7889 0.7317\n1539.6865 0.6886\n1545.2360 4.4410\n3012.5871 0.4033\n3014.1512 0.1665\n3021.0976 12.2739\n3028.5580 69.6803\n3033.3183 0.3013\n3036.8317 35.1111\n3042.0333 33.5112\n3042.3773 17.0724\n3054.8031 13.6026\n3056.9984 18.3701\n3070.5364 59.5753\n3076.7435 1.7751\n3081.7384 33.9418\n3103.8810 48.0532\n3106.5816 78.9159\n3111.4566 43.9486\n3153.1810 13.9978\n3157.8454 16.3500"
rotational.constants:"3.66288 GHz\n0.25739 GHz\n0.25504 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C145853378): 73 ms
reading 29 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
29 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 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)
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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.
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.
The following components were used in generating the plot:
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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: | 2012-06-28 |
| Contributor(s): | Katherine Hafner |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -553.508727423 hartree |
| Dipole moment: | 2.1550 debye |
| Rotational constants: | 3.66288 GHz 0.25739 GHz 0.25504 GHz |