H-CC-CC-N=C=S
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Isothiocyanate diacetylene
	eQq's for 14N in H-CC-CC-NCS 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.  This calculated eQq is compared with the experimental value in Table 1.  Structure parameters are given in Table 2.
	Table 1.  Nitrogen eQq in H-CC-CC-NCS (MHz).  Calculation was made on the CCSD(T)/cc-pVTZ optimized structure with the B3PW91/6-311+G(df,pd) model.     Calc. Expt [1]     14N eQq 2.302 2.27(6)
	Table 2.  H-CC-CC-NCS:  CCSD(T)/cc-pVTZ molecular structure parameters (Å).  These are derived here from the atomic coordinates given in Ref. [1].   HC 1.0640 CC 1.2165 C-C 1.3715 CC 1.2197 C-N 1.2964 N=C 1.1946 C=S 1.5806
	[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		NCCCNCS
	Table of Contents
	Molecules/Nitrogen
						HCCCCNCS.html
						Last Modified 14 Sept 2018