SO2BrF
		Bromine
	Nuclear Quadrupole Coupling Constants
		in Sulfuryl Bromide Fluoride
	Bromine nqcc's in SO2BrF were determined by Raley, et al. [1].  Calculation of the nqcc's was made here on an ropt structure given by MP2/6-311+G(3df) optimization.  These are compared with the experimental values in Table 1.  Structure parameters are given in Table 2.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.
	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,3p) model for calculation of the bromine efg's/nqcc's.
	Table 1. Bromine nqcc's in SO2BrF (MHz).  Calculation was made on ropt structure.     Calc /ropt Expt. [1]     79Br Xaa 636.45 626.6 * Xbb - 300.13 - 316.7 Xcc - 336.32 - 309.9 Xab   51.86   RMS 18.9 (4.5 %) RSD   1.58 (0.39 %)   Xxx - 303.00 Xyy - 336.32 Xzz 639.32 ETA 0.0521 Øz,a 3.16 Øa,SBr Øz,SBr     81Br Xaa 531.73 524.1 ** Xbb - 250.75 - 259.4 Xcc - 280.98 - 264.7 Xab   43.37   RMS 11.5 (3.3 %) RSD   1.38 (0.40 %)
	* Calculated here from experimental Xaa and (Xbb -  Xcc)/Xaa  = -0.011.  Uncertainties not given.
	** Calculated here from experimental Xaa and (Xbb -  Xcc)/Xaa  = -0.010.  Uncertainties not given.
	Table 2.  SO2BrF Molecular structure parameters, ropt = MP2/6-311+G(3df) optimization (Å and degrees).   SO 1.4155 SBr 2.1686 SF 1.5644 OSO 124.15 BrSO 108.97 FSO 106.87 BrSF   97.77
	[1] J.M.Raley, J.E.Wollrab, and R.W.Lovejoy, J.Mol.Spectrosc. 48,100(1973).
	SO2ClF		CH3SO2Cl		SO2Cl2
	Table of Contents
	Molecules/Bromine
						SO2BrF.html
						Last Modified 24 March 2015