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CF Bond Length |
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Calibration of the ropt =
MP2/6-311+G(3df,3pd) 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) = 0.97855 × ropt + 0.02742,
RSD = 0.0018 Å |
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Table 1. CF Bond Lengths
(Å). ropt = MP2/6-311+G(3df,3pd) |
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Molecule |
re |
ropt
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~ re |
|re - ~ re| |
Ref. |
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FCO+ |
1.2014 |
1.2001 |
1.2017 |
0.0003 |
[1] |
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FCN |
1.26405 |
1.2634 |
1.2638 |
0.0003 |
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HCCF |
1.2765 |
1.2762 |
1.2762 |
0.00025 |
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FCH |
1.305 |
1.3029 |
1.3024 |
0.0026 |
[2] |
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F2C=O |
1.311 |
1.3119 |
1.3112 |
0.0001 |
[3] |
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O=CFCl |
1.3232 |
1.3259 |
1.3249 |
0.0017 |
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CHF3 |
1.3284 |
1.3321 |
1.3309 |
0.0025 |
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c-FHC=CHCl |
1.331 |
1.3306 |
1.3294 |
0.0016 |
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CH2F2 |
1.3508 |
1.3543 |
1.3526 |
0.0018 |
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CH3F |
1.382 |
1.3824 |
1.3801 |
0.002 |
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AVG |
0.0013 |
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RMS |
0.0016 |
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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_bigpop.html |
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Last
Modified 13 Nov 2009 |
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