CH3COCl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Actyl Chloride
	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 symmetry plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1. Chlorine nqcc's in CH3COCl (MHz).  Calculation was made on the substitution molecular structure of Hayashi et al. [1].     Calc. Expt. [1]     35Cl Xaa - 60.68 - 58.437(11) Xbb 38.73 36.493(11) Xcc 21.95 21.944(11) |Xab|   8.80   RMS 1.83 (4.7 %) RSD 0.49 (1.1 %)   Xxx 39.51 37.30 * Xyy 21.95 21.944(11) Xzz - 61.46 - 59.24 ETA - 0.286 - 0.259 Øz,a 5.02 5.25 Øa,CCl 5.97 5.97 Øz,CCl 0.95 0.72     37Cl Xaa - 47.87 - 45.701(16) Xbb 30.57 28.530(16) Xcc 17.30 17.172(16) |Xab|   6.70   RMS 1.72 (5.6 %) RSD 0.44 (1.1 %)
	* Calculated here from the experimental diagonal nqcc's and the calculated off-diagonal nqcc.
	Molecular Structure, rs [1].
	[1] M.Hayashi, N.Inada, and Y.Niide, J.Mol.Struct. 352/353,325(1995).
	O=CHCl		O=CFCl		O=CCl2
	S=CCl2		S=CFCl		s-t-CH2CHCOCl
	Table of Contents
	Molecules/Chlorine
						CH3COCl.html
						Last Modified 5 June 2003