S=SF2
	Sulfur
	Nuclear Quadrupole Coupling Constants
		in Thio-thionylfluoride
	Calculation of the nqcc tensor for 33S in thio-thionylfluoride was made here on the equilibrium structure of Davis [1].  The results are given in Tables 1 and 2.  Structure parameters are shown in Table 3.
	In Tables 1 and 2, 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.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.  RSD is the residual standard deviation of calibration of the model for calculation of the nqcc's.
	Table 1.  33S nqcc's in S33SF2 (MHz).  Calculation was made on the re structure [1].     Calc [a] B3LYP/6-311G(3df,3p) model. Calc [b] B3LYP/TZV+(3df,3p) model.   Calc. [a] Calc. [b] Expt.     Xaa   0.16   0.63 Xbb - 29.22 - 28.89 Xcc 29.05 28.26 |Xac| 29.68 29.63   RSD 0.39 (1.7 %) 0.35 (1.5 %)   Xxx - 18.40 - 18.25 Xyy - 29.22 - 28.89 Xzz 47.62 47.14 ETA 0.227 0.226 Øz,a 57.97 57.50 Øa,S=S 20.19 20.19 Øz,S=S 37.78 37.31
	Table 2.  33S nqcc's in 33SSF2 (MHz).  Calculation was made on the re structure [1].     Calc [a] B3LYP/6-311G(3df,3p) model. Calc [b] B3LYP/TZV+(3df,3p) model.   Calc. [a] Calc. [b] Expt.     Xaa - 27.41 - 27.71 Xbb   5.24   5.29 Xcc 22.17 22.42 |Xac| 13.56 13.72   RSD 0.39 (1.7 %) 0.35 (1.5 %)   Xxx 25.64 25.93 Xyy   5.24   5.29 Xzz - 30.88 - 31.21 ETA - 0.660 - 0.661 Øz,a 14.34 14.34 Øa,S=S 20.13 20.13 Øz,S=S   5.79   5.78
	Table 3.  S=SF2.  Structure parameters, re [1] (Å and degrees).  Z-Matrix.   S=S 1.8543 SF 1.6026 S=SF 108.02 FSF   91.72
	[1] R. Wellington Davis, J.Mol.Spectrosc. 116,371(1986).
	CH3SSCH3		(CH3)2SO
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	Molecules/Sulfur
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						Last Modified 12 April 2006