HCC-N=C=S
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Ethynyl  Isothiocyanate
	eQq for 14N in ethynyl isothiocyanate was determined by Sun et al. [1], which investigators also derived an reSE molecular structure.  Calculation of eQq was made here on this structure.  This calculated eQq is compared with the experimental value in Table 1.  Structure parameters are given in Table 2.
	Table 1.  Nitrogen eQq in ethynyl isothiocyanate (MHz).  Calculation was made on the reSE structure with the B3PW91/6-311+G(df,pd) model.     Calc. Expt [1]     14N eQq 2.367 2.360(8)
	Table 2.  Ethynyl Isothiocyanate:  reSE molecular structure parameters (Å) [1].   HC 1.0621 (assumed) CC 1.207(1) CN 1.304(3) N=C 1.192(5) C=S 1.573(3)
	[1] W.Sun, R.L.Davis, S.Thorwirth, M.E.Harding, and J. van Wijngaarden, J.Chem.Phys. 149,104304(2018).
	HNCO		ClNCO		BrNCO		INCO
	HF2SiNCO		CH3SiF2NCO		CH3C(=O)NCO		CH3CH2NCO
	(CH3)3CNCO		HCCNCO
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 12 Sept 2018