ClCCI
		Iodine and Chlorine
	Nuclear Quadrupole Coupling Constants
		in Chloroiodoacetylene
	Table 1.  Iodine nqcc's in ClCCI (MHz).  Calc = B1LYP/6-311G(df,p).   Calculation was made on re [2] structure.   Calc. Expt. [1]     127I Xzz - 2251.6 - 2280(40)
	The difference between calculated and experimental nqcc's is 28 MHz (1.24 %).  This difference lies within the uncertainty in the experimental value.
	Table 2.  Chlorine nqcc's in ClCCI (MHz).  Calculation was made on re [2] structure. Calc = B1LYP/TZV(3df,2p).  (Ahlrichs' TZV basis for iodine is available here.)   Calc. Expt.     35Cl Xzz - 79.95   37Cl Xzz - 63.00
	Table 3.  ClCCI Molecular structure parameters, ab initio re [2] (Å). ClC 1.6359 CC 1.2066 CI 1.9854
	[1] A.Bjørseth, E.Kloster-Jensen, K.-M.Marstokk, and H.Møllendal, J.Mol.Struct. 6,181(1970).
	[2] J.Demaison, L.Margulès, and J.E.Boggs, Struct.Chem. 14,159(2003).
	HCCCl		HCCBr		HCCI		FCCI
	Table of Contents
	Molecules/Iodine
						ClCCI.html
						Last Modified 3 Jan 2009