(CH3)2CO
		Oxygen
	Nuclear Quadrupole Coupling Constants
		in Acetone
	Table 1.  17O nqcc's in Acetone (MHz).   i j   Xij     B1B95/6-311++G(3df,3p) aa 11.773   bb - 3.104 cc - 8.669     B1LYP/6-311++G(3df,3p) aa 11.814 bb - 3.134 cc - 8.680     B3LYP/6-311++G(3df,3p) aa 11.800 bb - 3.145 cc - 8.655
	Molecular Structure, rs [1].
	[1] R.Nelson and L.Pierce, J.Mol.Spectrosc. 18,344(1965).
	H2CO		(CH3)2SO
	Table of Contents
	Molecules/Oxygen
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						Last Modified 30 Sept 2004