OCBr2
		Bromine
	Nuclear Quadrupole Coupling Constants
		in Carbonyl Bromide
	In Tables 1 and 2, the subscripts a,b,c refer to the principal axes of the inertia tensor.   Subscripts x,y,z refer to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the c-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RMS is the root measn square difference between calculated and experimental diagonal nqcc.  RSD is the residual standard deviation of the calibration of the computional model for calculation of the nqcc's.
	Table 1.  79Br nqcc's in O=C79Br2 (MHz).     Calc. Expt. [1]     79Br Xaa 307.06 316.9(21) Xbb - 82.44 - 83.5(17) Xcc - 224.62 - 233.4(11) Xab ± 419.52   RMS 7.6 (3.6 %) RSD 1.58 (0.39 %)   Xxx - 350.21 Xyy - 224.62 Xzz 574.83 ETA - 0.2185 Øz,b 57.45 Øb,CBr 56.14 Øz,CBr   1.30
	Table 2.  81Br nqcc's in O=C81Br2 (MHz).     Calc. Expt. [1]     81Br Xaa 256.54 248.6(18) Xbb - 68.87 - 62.3(15) Xcc - 187.67 - 186.3(10) Xab ± 350.50   RMS 6.0 (3.6 %) RSD 1.38 (0.40 %)
	Experimental nqcc's are not without ambiguity.  See Carpenter et al. [1].
	Table 3.  Molecular structure parameters, ro [1] (Å and degrees).
				OC		1.1719
				CBr		1.9166
				BrCBr		112.28
	[1] J.H.Carpenter, J.G.Smith, I.Thompson, and D.H.Whiffen, J.Chem. Soc. London Faraday II 73,384(1977).
	CH2Br2		OCCl2
	Table of Contents
	Molecules/Bromine
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						Last Modified 2 June 2003