ClN3
	Chlorine
	Nuclear Quadrupole Coupling Constants
		in Chlorine Azide
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percent of average experimental nqcc).  RSD is the residual standard deviation of calibration of the B1LYP/TZV(3df,2p) model for calculation of the Cl nqcc's.
	Table 1. Chlorine nqcc's in ClN3 (MHz).  Calculation was made on the ro structure of Cook and Gerry [1].        Calc. Expt. [1]     35Cl Xaa - 55.68 - 55.9 Xbb     1.89   1.9 Xcc   53.79 54.0 |Xab|   75.95   RMS 0.2 (0.5 %) RSD 0.49 (1.1 %)   Xxx   54.32 Xyy   53.79 Xzz - 108.12 ETA - 0.0050 Øz,a   34.62 Øa,ClN   36.23 Øz,ClN     1.61   37Cl Xaa - 44.37 - 44.4 Xbb     1.97   1.8 Xcc   42.39 42.6 |Xab|   59.67   RMS 0.2 (0.5 %) RSD 0.44 (1.1 %)
	Table 2.  ClN(1)N(2)N(3).  Molecular structure parameters, ro [1] (Å and degrees).   ClN 1.745 Z-Matrix N(1)N(2) 1.252 N(2)N(3) 1.133 ClNN 108.67 NNN 171.93
	[1] R.L.Cook and M.C.L.Gerry, J.Chem.Phys. 53,2525(1970).
	NH2Cl		NCl3		CH3N3		HN3
	Table of Contents
	Molecules/Chlorine
						ClN3.html
						Last Modified 5 June 2003