CCl Bond Length


 
 
Calibration of the ropt = MP2/6-311+G(3df,3pd) model for calculation of approximate equilibrium CCl bond lengths.
 
Figure 1.  ropt versus re  (or rmrho)   PDF
Linear regression:  ~ re (Å) = 1.00922 × ropt - 0.01189,  RSD = 0.0024 Å
 
   







Table 1.  CCl Bond Lengths (Å).  ropt = MP2/6-311+G(3df,3pd)
   






Molecule    re   ropt   ~ re |re - ~ re| Ref.
   
ClCN 1.6290 1.6252 1.6282 0.0007
HCCCl 1.6353 1.6318 1.6349 0.0004
S=CFCl 1.7133 1.7129 1.7168 0.0035
c-CHF=CHCl 1.715 1.7076 1.7115 0.0035
H2C=CCl2 1.721 1.7155 1.7194 0.0015
S=CCl2 1.722 1.7232 1.7272 0.0052 [1]
O=CFCl 1.7209 1.7180 1.7220 0.0011
H2C=CHCl 1.7263 1.7204 1.7244 0.0019
O=CCl2 1.7381 1.7351 1.7392 0.0011
CHCl3 1.7600 1.7574 1.7617 0.0017
O=CHCl 1.7650 1.7595 1.7638 0.0012
CH2Cl2 1.766 1.7600 1.7644 0.0016
CH3Cl 1.7756 1.7712 1.7757 0.0001
H3C-CH2Cl 1.7888 1.7824 1.7870 0.0018 [2]
 
AVG 0.0018
RMS 0.0023
 

 







 
[1] M.Nakata, T.Fukuyama, and K.Kuchitsu, J.Mol.Struct. 81,121(1982).
[2] H.S.Tam, J.-I.Choe, M.D.Harmony, J.Phys.Chem. 95,9267(1991).
 
 
References not given above are given on the following pages:
 
ClCN HCCCl S=CFCl H2C=CCl2
O=CCl2 CH2Cl2 O=CHCl CH3Cl
c-CHF=CHCl O=CFCl H2C=CHCl CHCl3
 

 








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Last Modified 14 Nov 2008