C=C Bond Length


 
 
Calibration of the ropt = MP2/6-311+G(d,p) model for calculation of approximate equilibrium C=C bond lengths.
 
Figure 1.  ropt versus re (or rmrho) bond lengths   PDF
Linear regression:  ~ re (Å) = 0.93285 × ropt + 0.08089,  RSD = 0.0014 Å.
 
   






Table 1.  C=C Bond Lengths (Å).  ropt = MP2/6-311+G(d,p)
   





Molecule    re   ropt   ~ re |re - ~ re| Ref.
   
H2C=C=CH2 1.308 1.3141 1.3067 0.0013 [1]
H2C=C=O 1.31212 1.3217 1.3138 0.0017 [2]
H2C=CC 1.3283 1.3375 1.3286 0.0003 [3]
H2C=CH2 1.3297 1.3391 1.3301 0.0004 [4]
H2C=CH-CH3 1.3330 1.3411 1.3319 0.0011 [5]
 
AVG 0.0010
RMS 0.0011
 
 
 
 
[1] Y.Ohshima, S.Yamamoto, M.Nakata, and K.Kuchitsu, J.Phys.Chem. 91,4696(1987).
[2] R.D.Brown, P.D.Godfrey, D.McNaughton, A.P.Pierlot, and W.H.Taylor, J.Mol.Spectrosc. 140,340(1990).
[3] C.A.Gottlieb, T.C.Killian, P.Thaddeus, P.Botschwina, J.Flügge, and M.Oswald, J.Chem.Phys. 98,4478(1993).
[4] R.J.Berry and M.D.Harmony, Struct.Chem. 1,49(1988).
[5] H.S.Tam, J.-I.Choe, M.D.Harmony, J.Phys.Chem. 95,9267(1991).
 

 








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Last Modified 27 Nov 2006