OCS
		Oxygen and Sulfur
	Nuclear Quadrupole Coupling Constants
		in Carbonyl Sulfide
	Table 1.  17O nqcc in OCS (MHz).      eQq   Experimental [1] - 1.333(22)   Calculated   B1B95/6-311++G(3df,3p) - 1.368   B1LYP/6-311++G(3df,3p) - 1.346   B3LYP/6-311++G(3df,3p) - 1.353   MP4(SDQ)/6-311++G(3df,3pd) - 1.346
	Table 2.  33S nqcc in OCS (MHz).     eQq / Ref.   Experimental - 29.122(3)  [1] - 29.1191(12)  [2] - 29.1184(12)  [3] Calculated   B3LYP/6-311G(3df,3p) - 29.39   B3LYP/TZV+(3df,3p) - 29.43
	Molecular Structure, re [4]				OC = 1.1572 Å
					CS = 1.5606 Å
	[1] I.Merke and H.Dreizler, Z.Naturforsch. 42a,1043(1987).
	[2] J.W.Bevan, A.C.Legon, and C.A.Rego, J.Chem.Soc. Faraday Trans. 88,3119(1992).
	[3] J.M.L.J.Reinartz and A.Dymanus, Chem.Phys.Lett. 24,346(1974).
	[4] Y.Morino and C.Matsumura, Bull.Chem.Soc.Jpn. 40,1095(1967).
	OCO		OCSe
	Table of Contents
	Molecules/Oxygen
	Molecules/Sulfur
						OCS.html
						Last Modified 24 Nov 2004