SiH3N=C=S
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Methylisothiocyanate
	Calculation was made of the 14N eQq in silylisothiocyanate on each of two rs structures derived by Dössel and Sutter [1,2] and on a ropt structure derived here by HF/6-31G(d,p) optimization.  These calculated eQq are compared with the experimental value [1] in Table 1.
	Table 1.  14N eQq in SiH3N=C=S (MHz).  Calculation was made on substitution structures of Dössel and Sutter [1,2], and on HF/6-31G(d,p) ropt structure.     Calc, rs [1] Calc, rs [2] Calc, ropt Expt. [1]        1.121    1.357   0.752  0.75(5)
	Table 2.  SiH3N=C=S.  Structure parameters (Å and degrees).    rs [1]  rs [2]   ropt SiH 1.498 1.4936 1.4680 SiN 1.6725 1.6725 1.7341 N=C 1.2208 1.2208 1.1660 C=S 1.5745 1.5745 1.5893 NSiH 107.1 108.0 108.10
	[1] K.-F.Dössel and D.H.Sutter, Z.Naturforsch. 32a,473(1977).
	[2] K.-F.Dössel and D.H.Sutter, Z.Naturforsch. 34a,482(1979).
	D.R.Jenkins, R.Kewley, and T.M.Sugden, Trans. Faraday Soc. 58,1284(1962).
	HNCS		CH3NCS		(CH3)3CNCS		SiH3NCO
	CH3SiF2N=C=O		CH3SiHF-N=C=O		HF2SiN=C=O
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	Molecules/Nitrogen
						SiH3NCS.html
						Last Modified 4 Feb 2017