CC Triple Bond Length


 
  
Calibration of the ropt = MP2/6-311+G(3df,3pd) model for calculation of approximate equilibrium acetylenic CC triple bond lengths.
 
Figure 1.  ropt versus re (or rmrho) bond lengths   PDF
Linear regression:  ~ re (Å) = 0.75655 × ropt + 0.28594,  RSD = 0.0006 Å
 
   






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





Molecule    re   ropt   ~ re |re - ~ re|
   
HCCF 1.1961 1.2036 1.1966 0.0004
HCCH 1.2024 1.2106 1.2018 0.0006
HCCCl 1.2030 1.2120 1.2029 0.0001
HCCNC 1.2032 1.2114 1.2024 0.0008
HCCBr 1.2036 1.2140 1.2044 0.0008
HCCCH3 1.204 1.2134 1.2039 0.000
HCCCN 1.2058 1.2162 1.2060 0.0002
 
AVG 0.0004
RMS 0.0005
 
 
 
References for the re structures are given on the following pages:
HCCF HCCH HCCCl HCCNC
HCCBr HCCCH3 HCCCN
 

 








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Last Modified 9 Dec 2009