IBr
		Iodine
	Nuclear Quadrupole Coupling Constants
		in Iodine Monobromide
	Table 1. Iodine nqcc's in IBr (MHz).  Calc. = B1LYP/6-311G(df,p)     Calc. Expt. [1,2]     127I Xzz - 2813.4 - 2753.5(1)  [1] - 2731(60)  [2]
	The difference between calculated and experimental [1] nqcc's is 59.9 MHz (2.2 %).
	Table 2.  Bromine nqcc's in IBr (MHz).  Calc. = B1LYP/TZV(3df,3p).  (with Ahlrichs' TZVPPall basis for iodine, which is available here.)     Calc. Expt. [1,2]     79Br Xzz 707.2 696.8(2)  [1] 722(15)   [2]   81Br Xzz 590.8 582.0(2)  [1]   603(15)   [2]
	Bond Length, re = 2.484801 Å [3]
	[1] E.Tiemann and T.Möller, Z.Naturforsch., 30a,986(1975).
	[2] T.S.Jaseja, J.Mol.Spectrosc. 5,445(1961).
	[3] F.J.Lovas and E.Tiemann, J.Phys.Chem.Ref.Data, 3,609(1974).
	B.Nelander, V.Sablinskas, M.Dulick, V.Braun, and P.F.Bernath, Mol.Phys 93,123(1998):  re = 2.468 985 985 7(437) Å
	K.P.R.Nair and J.Hoeft, J.Mol.Struct. 79,227(1982):  Electric dipole moment, |µ| = 0.7264(28) D.
	IF	ICl	FCl	FBr	ClBr	FBr	Cl2	Br2	I2
	Table of Contents
	Molecules/Iodine
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						Last Modified 3 Jan 2009