Structure for Heptane, 3-(chloromethyl)-
Notice:The structure could not be displayed here becuse JavaScript and a HTML 5 canvas or WebGL enabled enabled browser is required.
Jmol._Canvas3D (Jmol/GLmol) "MoleculeDisplay"[x]
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The Resolver thinks Mol
NIST 08011214463D 1 1.00000 -775.30556
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:"2012-08-01"
cas.number:"123-04-6"
method:"B3LYP/6-31G*"
dipole.moment:"2.1873 debye"
electronic.energy:"-775.305560965 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n36.7662 0.2689\n62.4573 0.3813\n68.1743 0.9730\n88.0044 0.0531\n133.6465 0.2393\n150.6785 0.6783\n189.5659 0.9503\n233.4683 0.2498\n250.2842 0.0697\n266.5107 0.9086\n313.1193 0.1694\n330.8415 0.5473\n424.3976 0.2536\n501.2735 0.9252\n554.0859 4.6477\n678.5121 28.9848\n739.7965 2.8773\n773.4181 10.7310\n789.7478 3.4361\n846.4722 2.6297\n900.1208 2.2371\n913.9329 0.5573\n945.4977 2.0381\n986.6949 8.0659\n1028.4296 0.9717\n1052.5240 1.0012\n1055.9560 0.4548\n1073.3218 0.3237\n1083.9648 1.0506\n1120.1722 1.7811\n1136.7771 2.0278\n1201.9849 0.8207\n1235.6618 0.0625\n1257.4182 1.0736\n1274.9189 0.2811\n1311.9846 4.2484\n1321.9827 8.4664\n1346.9772 24.7060\n1348.3424 0.9401\n1362.1123 9.8549\n1369.2090 1.5911\n1404.5013 8.4550\n1412.0029 0.3980\n1427.4166 0.3721\n1441.3027 1.8951\n1442.7536 3.2054\n1513.0832 1.7825\n1513.6702 3.4429\n1517.8713 1.0831\n1520.2568 3.8370\n1529.2511 5.8469\n1530.4636 3.5630\n1531.0095 4.3579\n1541.8226 3.4546\n1543.8274 5.3369\n2976.3795 16.0037\n3016.0818 10.0461\n3021.6386 8.9278\n3029.3381 56.7875\n3041.8311 34.9760\n3043.4522 23.0261\n3047.6048 13.3765\n3055.1363 14.9821\n3062.5252 6.9920\n3081.3144 50.0251\n3088.2241 10.4867\n3106.6616 66.1891\n3108.7764 50.7727\n3109.5146 15.1920\n3112.2735 41.9179\n3119.9948 52.0276\n3167.2129 13.9235"
rotational.constants:"1.92072 GHz\n0.55975 GHz\n0.46826 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Daniel Du"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C123046): 245 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: 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)
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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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- Selection (distributed with Flot)
- Axis labels
Additonal code used was developed at NIST: plot-data.js.
Use or mention of technologies or programs in this web site is not intended to imply recommendation or endorsement by the National Institute of Standards and Technology, nor is it intended to imply that these items are necessarily the best available for the purpose.
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: | 2012-08-01 |
| Contributor(s): | Daniel Du |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -775.305560965 hartree |
| Dipole moment: | 2.1873 debye |
| Rotational constants: | 1.92072 GHz 0.55975 GHz 0.46826 GHz |