CF Bond Length


 
 
Calibration of the ropt = MP2/aug-cc-pVTZ(G03) model for calculation of approximate equilibrium CF bond lengths.
 
Figure 1.  ropt versus re   PDF
Linear regression:  ~ re (Å) = 0.97993 × ropt + 0.02084,  RSD = 0.0014 Å

  








   







Table 1.  CF Bond Lengths (Å).  ropt = MP2/aug-cc-pVTZ(G03)
   






Molecule    re   ropt   ~ re |re - ~ re| Ref.
   
FCO+ 1.2014 1.2054 1.2021 0.0007 [1]
FCN 1.26405 1.2683 1.2637 0.0003
HCCF 1.2765 1.2804 1.2755 0.0010
FCH 1.305 1.3095 1.3041 0.001 [2]
F2C=O 1.311 1.3161 1.3105 0.0005 [3]
O=CFCl 1.3232 1.3304 1.3245 0.0013
CHF3 1.3284 1.3363 1.3303 0.0019
c-FHC=CHCl 1.331 1.3350 1.3290 0.002
CH2F2 1.3508 1.3591 1.3527 0.0019
CH3F 1.382 1.3879 1.3809 0.001
 
AVG 0.0012
RMS 0.0013
 


 







 
[1] P.Botschwina, P.Sebald, M.Bogey, C.Demuynck, and J.-L.Desyombes, J.Mol.Spectrosc. 153,255(1992).
[2] T.Suzuki and E.Hirota, J.Chem.Phys. 88,6778(1988).
[3] M.Nakata, K.Kohata, T.Fukuyama, K.Kuchitsu, and C.J.Wilkins, J.Mol.Struct. 68,271(1980).
 
 
References not given above are given on the following pages:
FCN HCCF CHF3
c-FHC=CHCl CH2F2 CH3F
 

 








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Last Modified 16 Oct 2006