S=CFCl
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Chlorofluorothiocarbonyl
	In Table 1, 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 S=CFCl (MHz).  Calculation was made on the equilibrium molecular structure of Hamm et al. [2].     Calc. Expt. [1]     35Cl Xaa - 50.22 - 51.298(42) Xbb 24.48 23.587(58) Xcc 25.74 27.711(52) |Xab| 45.48   RMS 1.39 (4.1 %) RSD 0.49 (1.1 %)   Xxx 45.98 45.05 * Xyy 25.74 27.711 Xzz - 71.72 - 72.76 ETA - 0.282 - 0.238 Øz,a 25.30 25.26 Øa,CCl 25.49 25.49 Øz,CCl   0.18   0.23     37Cl Xaa - 40.69 - 41.566(52) Xbb 20.40 19.544(68) Xcc 20.29 22.021(71) |Xab| 34.91   RMS 1.22 (4.4 %) RSD 0.44 (1.1 %)
	* Calculated here from the experimental diagonal nqcc's and the calculated off-diagonal nqcc.
	Table 2.  Molecular structure parameters re [2] (Å and degrees). SC 1.5927 Z-Matrix CF 1.3216 CCl 1.7133 SCF 123.99 SCCl 127.00
	[1] H.J.Kohrmann and W.Zeil, Z.Naturforsch. 30a,183(1975).
	[2] R.Hamm, H.J.Kohrmann, H.Günther, and W.Zeil, Z.Naturforsch. 31a,594(1976).
	S=CCl2		O=CFCl		O=CHCl
	O=CCl2		s-t-CH2CHCOCl			CH3COCl
	Table of Contents
	Molecules/Chlorine
						SCFCl.html
						Last Modified 6 June 2003