CH3F
		Deuterium
	Nuclear Quadrupole Coupling Constants
		in Methyl Fluoride
	Calculation of the deuterium nqcc's in methyl fluoride was made on the equilibrium structure of Law et al. [1].  The results are given in Table 1.  Structure parameters and atomic coordinates are given in Tables 2 and 3, respectively.
	Coordinate Systems
	The subscripts u,v,w refer to the coordinate axes defined in Table 3.  The u-axis is along the threefold symmetry axis.  The nqcc's given below with these subscripts are those for the H atom in the uv-plane.
	The subscripts x,y,z refer to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the w-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1.  Deuterium nqcc's in CD3F (kHz).  Calculation was made on the equilibrium structure [1].   Calc. Expt.   2H Xuu - 55.9 Xvv 154.8   Xww - 98.9 Xuv - 81.6   Xxx - 83.8 Xyy - 98.9 Xzz 182.7 ETA 0.082 Øz,u 71.12 Øu,CD 71.27 Øz,CD   0.15
	Table 3. Structure parameters, re [1] and rs [2] (Å and degrees).     re [1]  rs [2] CH 1.088(2) 1.100 CF 1.382 1.383 FCH 108.73 HCH 110o37'
	Table 4. Atomic coordinates, re [1] (More figures are shown than are significant.)     u (Å)   v (Å)   w (Å)   H - 0.982139 1.030382 0.0 H - 0.982139 - 0.515191 ± 0.892337 C - 0.632772 0.0 0.0 F 0.749228 0.0 0.0
	[1] M.M.Law, J.L.Duncan, and I.M.Mills, J.Mol.Struct. 260,323(1992).
	[2] W.W.Clark and F.C.DeLucia, J.Mol.Struct. 32,29(1976).
	CH2Cl2		CHCl3		CH3Br		CH2Br2
	CH3Cl		CH2F2		CHF3		CH3D
	CH3CN		CH2(CN)2
	Table of Contents
	Molecules/Deuterium
	Summary/Methyls  Deuterium nqcc's in the substituted methanes.
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						Last Modified 29 May 2003