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CF Bond Length
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Calibration of the ropt = MP2/aug-cc-pVTZ(G03) model for calculation of approximate equilibrium CF bond lengths.
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Figure 1. ropt versus re PDF
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Linear regression: ~ re (Å) = 0.97993 × ropt + 0.02084, RSD = 0.0014 Å |
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Table 1. CF Bond Lengths (Å). ropt
= MP2/aug-cc-pVTZ(G03) |
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Molecule |
re |
ropt
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~ re |
|re - ~ re| |
Ref. |
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FCO+ |
1.2014 |
1.2054 |
1.2021 |
0.0007 |
[1] |
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FCN |
1.26405 |
1.2683 |
1.2637 |
0.0003 |
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HCCF |
1.2765 |
1.2804 |
1.2755 |
0.0010 |
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FCH |
1.305 |
1.3095 |
1.3041 |
0.001 |
[2] |
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F2C=O |
1.311 |
1.3161 |
1.3105 |
0.0005 |
[3] |
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O=CFCl |
1.3232 |
1.3304 |
1.3245 |
0.0013 |
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CHF3 |
1.3284 |
1.3363 |
1.3303 |
0.0019 |
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c-FHC=CHCl |
1.331 |
1.3350 |
1.3290 |
0.002 |
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CH2F2 |
1.3508 |
1.3591 |
1.3527 |
0.0019 |
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CH3F |
1.382 |
1.3879 |
1.3809 |
0.001 |
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AVG |
0.0012 |
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RMS |
0.0013 |
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[1] P.Botschwina, P.Sebald, M.Bogey, C.Demuynck, and J.-L.Desyombes, J.Mol.Spectrosc. 153,255(1992). |
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[2] T.Suzuki and E.Hirota, J.Chem.Phys. 88,6778(1988). |
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[3] M.Nakata, K.Kohata, T.Fukuyama, K.Kuchitsu, and C.J.Wilkins, J.Mol.Struct. 68,271(1980). |
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References not given above are given on the following pages: |
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FCN |
HCCF |
CHF3 |
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c-FHC=CHCl |
CH2F2 |
CH3F |
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Table of Contents |
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Lille_CF.html |
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Last
Modified 16 Oct 2006 |
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