C2H4S
		Sulfur
	Nuclear Quadrupole Coupling Constants
	in Ethylene Sulfide (Thiirane)
	In Table 1, 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 of the model for calculation of the nqcc's.
	Table 1.  33S nqcc's in C2H4S (MHz).  Calculation was made on the rs structure of Okiye et al. [2].     Calc [a] B3LYP/6-311G(3df,3p)   Calc [b] B3LYP/TZV+(3df,3p)   Calc. [a] Calc. [b]  Expt. [1]     Xaa - 33.32 - 33.27 - 32.9425(78) Xbb - 16.08 - 16.15 - 16.402(14) Xcc 49.39 49.42 49.345(14)   RMS 0.29 (0.9 %) 0.24 (0.7 %) RSD 0.39 (1.7 %) 0.35 (1.5 %)
	Table 2.  Molecular structure parameters, rs [2] and ro [3]. (Å and degrees).    rs [2]   ro [3] CC 1.484 1.48396(5) CH 1.083 1.08523(8) CS 1.815 1.81740(4) HCH 115.83 114.55(2) CSC   48.27   48.192
	[1] B.Kirchner, H.Huber, G.Steinebrunner, H.Dreizler, J.-U.Grabow, and I.Merke, Z.Naturforsch. 52a,297(1995).
	[2] K.Okiye, C.Hirose, D.G.Lister, and J.Sheridan, Chem.Phys.Lett. 24,111(1974).
	[3] T.Hirao, T.Okabayashi, and M.Tanimoto, J.Mol.Spectrosc. 208,148(2001);  ro structure and Xaa = -32.937(24),  Xbb = -16.396(12), and Xcc = 49.340(12) MHz.
	R.L.Shoemaker and W.H.Flygare, J.Am.Chem.Soc. 90,6263(1968).  Xaa = -32.83(5),  Xbb = -16.40(10), and Xcc = 49.23(15) MHz.
	C2H4O		Methylthiirane			2,2-Dimethylthiirane
	C2H4NH		t-2,3-Dimethylthiirane
	Table of Contents
	Molecules/Sulfur
						C2H4S.html
						Last Modified 24 Jan 2006