BrF3
		Bromine
	Nuclear Quadrupole Coupling Constants
	in Bromine Trifluoride
	Bromine nqcc's in bromine trifluoride, and an ro structure, were determined by Magnuson [1].
	Calculation of the chlorine nqcc's was made here on this ro structure.   These nqcc's are compared with the experimental values in Table 1.  Structure parameters are given in Table 2.
	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 BrF3 (MHz).  Calculation was made on the ro molecular structure [1].     Calc. Expt. [1]     79Br Xaa   589.83 Xbb   497.39 Xcc - 1087.21   RMS RSD 1.58 (0.39 %)   81Br Xaa   492.78 Xbb   415.55 Xcc - 908.33     RMS RSD 1.38 (0.40 %)
	Table 2.  Molecular structure parameters (Å and degrees). T-Shape ro [1] BrFax 1.721 BrFeq 1.810 FaxClFeq 86.21
	[1] D.W.Magnuson, J.Chem.Phys. 27,223(1957).
	BrF		BrF5		ClF3
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	Molecules/Bromine
						BrF3.html
						Last Modified 16 May 2014