NC-CC-N=C=S
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Cyanoethynyl  Isothiocyanate
	eQq's for 14N in cyanoethynyl isothiocyanate were determined by Sun et al. [1], which investigators also derived an CCSD(T)/cc-pVTZ optimized molecular structure.  Calculation of eQq was made here on this structure.  These calculated eQq are compared with the experimental values in Table 1.  Structure parameters are given in Table 2.
	Table 1.  Nitrogen eQq in cyanoethynyl isothiocyanate (MHz).  Calculation was made on the CCSD(T)/cc-pVTZ optimized structure with the B3PW91/6-311+G(df,pd) model.     Calc. Expt [1]     14NC eQq - 4.176 - 4.17(10) C14NC eQq 2.409 2.39(4)
	Table 2.  Cyanoethynyl Isothiocyanate:  CCSD(T)/cc-pVTZ molecular structure parameters (Å).  These are derived here from the atomic coordinates given in Ref. [1].   NC 1.1687 CC 1.3749 CC 1.2180 CN 1.2913 N=C 1.1978 C=S 1.5738
	[1] W.Sun and J. van Wijngaarden, J.Phys.Chem. A 122(38),7659(2018).
	HNCO		ClNCO		BrNCO		INCO
	HF2SiNCO		CH3SiF2NCO		CH3C(=O)NCO		CH3CH2NCO
	(CH3)3CNCO		HCCNCO		HCCNCS		HCCCCNCS
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	Molecules/Nitrogen
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						Last Modified 14 Sept 2018