CBr Bond Length





 








 








Calibration of the ropt = MP2/6-311+G(2d,p) model for calculation of approximate equilibrium CBr bond lengths.

 








Linear regression:  ~ re () = 0.99938 ropt - 0.00918,  RSD = 0.0009

  








   







Table 1.  CBr Bond Lengths ().  ropt = MP2/6-311+G(2d,p)
   







Molecule    re   ropt   ~ re |re - ~ re| Ref.
   






BrCN 1.78750 1.7970 1.7887 0.0012 [1]


HCCBr 1.7908 1.8020 1.7917 0.0009 [2]


CH2Br2 1.9235 1.9339 1.9236 0.0001 [3]

CH3Br 1.9340 1.9443 1.9339 0.0001 [4]

 









AVG 0.0006





RMS 0.0008


 







 








 








[1] F.Tamassia, C.Delgi Esposti, L.Dore, and G.Cazzoli, J.Mol.Spectrosc. 174,59(1995).


[2] R.J.Berry and M.D.Harmony, Struct.Chem. 1,49(1989).


[3] R.W.Davis and M.C.L.Gerry, J.Mol.Spectrosc. 109,269(1985).   


[4] G.Graner, J.Mol.Spectrosc. 90,394(1981).   


 








 








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Last Modified 19 May 2015