S=CCl2
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Thiocarbonyl Chloride
	In the following Tables, RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's.
	Subscripts a,b,c refer to the principal axes of the inertia tensor; 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 molecular plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1. Chlorine nqcc's in SC35Cl2 (MHz).  Calculation was made on the rz structure of Carpenter et al. [1].     Calc. Expt. [1]     35Cl Xaa 10.12   8.89(3) Xbb - 36.18 - 36.58(3) Xcc 26.06 27.68(5) Xab ± 55.71 ± 55.36(7)   RMS 1.20 (5.0 %) RSD 0.49 (1.1 %)   Xxx 47.30 46.01(7) Xyy 26.06 27.69(10) Xzz - 73.36 - 73.70(7) ETA - 0.290 Øz,a 56.28 56.16(2) Øa,CCl 55.60 Øz,CCl   0.69
	The angle between the two z-axes is 1.4o larger than the ClCCl angle.  This is typical of  the XCl2 dichloride moiety.
	Table 2. Chlorine nqcc's in SC35Cl37Cl (MHz).  Calculation was made on the rz structure of Carpenter et al. [1].     Calc. Expt. [1]     35Cl Xaa 46.69 45.46(4) Xbb - 72.75 - 73.06(4) Xcc 26.06 27.60(4) |Xab|   8.57   8.38(9)   RMS 1.15 (2.4 %) RSD 0.49 (1.1 %)   37Cl Xaa - 48.26 - 48.84(4) Xbb 27.72 26.89(4) Xcc 20.54 21.95(4) |Xab| 28.59 28.12(7)     RMS 1.00 (3.1 %) RSD 0.44 (1.1 %)
	Table 3.  Molecular structure parameters rz [1] (Å and degrees). S=C 1.6010 CCl 1.7286 ClCCl 111.19
	[1] J.H.Carpenter, D.F.Rimmer, J.G.Smith, and D.H.Whiffen, J.Chem.Soc. FaradayTrans.2  71,1752(1975).
	OCCl2		SCFCl		OCBr2		CH3COCl
	HCOCl		FCOCl		s-t-CH2CHCOCl
	Table of Contents
	Molecules/Chlorine
						SCCl2.html
						Last Modified 4 June 2003