CH3BS
		Boron and Sulfur
	Nuclear Quadrupole Coupling Constants
		in Methylthioborine
	Table 1. Boron and Sulfur nqcc's in CH3BS (MHz).     Calc. Expt. [1]     11B Xzz - 3.835 - 3.714(20)   10B Xzz - 7.953 - 7.743(50)   33S Xzz 2.24 * 2.24 **
	* B3LYP/6-311G(3df,3p)				** B3LYP/TZV+(3df,3p)
	The difference between calculated and experimental 11B nqcc's is 0.121 MHz (3.2 %).  For 10B, the difference is 0.210 MHz (2.7 %).
	Table 3. Structure parameters, rs [1] (Å and degrees).   CH 1.1092   CB 1.5352 BS 1.6028 HCB 110.30
	[1] C.Kirby and H.W.Kroto, J.Mol.Spectrosc. 83,1(1980).
	HBO		FBO		ClBO		BrBO
	HBS		FBS		ClBS		BrBS
	Table of Contents
	Molecules/Boron
	Molecules/Sulfur
						CH3BS.html
						Last Modified 27 Oct 2008