CCl4
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Carbon Tetrachloride
	Chlorine nqcc's in carbon tetrachloride were calculated on a structure determined here by the method of Merke et al. [1] (see below).
	Table 1. Chlorine nqcc's in CCl4 (MHz).     Calc. * Expt.     35Cl Xzz - 83.26(18)   37Cl Xzz - 65.62(14)
	* The uncertainties in the calculated nqcc's are due only to an estimated uncertainty in the CCl bond length of 0.003 Å (see below).  The estimated uncertainties associated with the B1LYP/TZV(3df,2p) model for calculation of the nqcc's are 0.49 MHz for 35Cl and 0.46 MHz for 37Cl (one residual standard deviation, RSD).
	Molecular Structure
	Merke et al. [1] optimized at the MP2/6-311+G(2d,p) level of theory the CCl bond lengths in several molecules for which equilibrium CCl bond lengths have been reported (Table 4, Ref. [1]).  In this work, the equilibrium CCl bond length in carbon tetrachloride was estimated by linear regression analysis of this data.  The MP2/6-311+G(2d,p) optimized CCl bond length in carbon tetrachloride is 1.7775 Å, which after correction gives 1.760(3) Å (the estimated uncertainty is one standard deviation [1]).
	[1] I.Merke, L.Poteau, G.Wlodarczak, A.Bouddou, and J.Demaison, J.Mol. Spectrosc. 177,232(1996).
	CH3Cl		CH2Cl2		CHCl3
	Table of Contents
	Molecules/Chlorine
						CCl4.html
						Last Modified 6 June 2004