C-C Bond Length


 
 
Calibration of the ropt = MP2/aug-cc-pVTZ(G03) model for calculation of approximate equilibrium C-C bond lengths.
 
Figure 1.  ropt versus re (or rmrho) bond lengths   PDF
Linear regression:  ~ re (Å) = 0.95547 × ropt + 0.065676,  RSD = 0.0012 Å
 
   






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





Molecule    re   ropt   ~ re |re - ~ re| Ref.
   
NC-CP 1.3759 1.3718 1.3764 0.0005
HCC-CN 1.3764 1.3722 1.3768 0.0004
NC-CN 1.3839 1.3778 1.3821 0.0018
H2C=CHCN 1.429 1.4290 1.4310 0.002
H2C=C(CN)2 1.437 1.4338 1.4357 0.001
CH3CN 1.457 1.4570 1.4578 0.001
HCC-CH3 1.458 1.4584 1.4592 0.001
CH2(CN)2 1.464 1.4628 1.4634 0.001
H2C=CH-CH3 1.4957 1.4952 1.4943 0.0014 [1]
H3C-CH2Cl 1.5096 1.5112 1.5096 0.0000 [1]
H3C-CH2-CH3 1.5209 1.5236 1.5214 0.0006 [1]
H3C-CH3 1.522 1.5238 1.5216 0.0004 [2]
 
AVG 0.0009
RMS 0.0011
 
 
 
 
[1] H.S.Tam, J.-I.Choe, M.D.Harmony, J.Phys.Chem. 95,9267(1991).
[2] M.D.Harmony, J.Chem.Phys. 93,7522(1990).
 
 
References not given above are given on the following pages:
NCCP HCCCN NCCN
H2C=CHCN H2C=C(CN2) CH3CN
HCCCH3 CH2(CN2)

 







 

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Last Modified 18 Oct 2006