HCC-N=C=O
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Isocyanatoethyne
	A heavy atom molecular structure (partial equilibrium?) of  isocyanatoethyne was derived by Ross et al. [1].  Calculation of the 14N nqcc tensor was made here on this structure.  These calculated nqcc's are given in Table 1, structure parameters in Table 2.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of nitrogen efg's/nqcc's.
	Table 1.  Nitrogen nqcc tensor in Isocyanatoethyne (MHz).     Calc. Expt.     14N Xaa 2.948 Xbb - 1.275 Xcc - 1.673 |Xab| 0.583   RSD 0.030 (1.3 %)   Xxx - 1.354 Xyy - 1.673   Xzz 3.027   ETA 0.105 Øz,a   7.72 Øa,N=C 22.26 Øz,N=C 14.54
	Table 2.  Isocyanatoethyne.  Molecular structure parameters [1] (Å and degrees).   HC 1.06 (assumed by me) CC 1.2237(20) C-N 1.3025(54) N=C 1.2139(60) C=O 1.1741(48) HCC 180 (assumed [1]) CCN 180 (assumed [1]) C-N=C 140.67(48) N=C=O 170.02(93)
	[1] S.C.Ross, T.A.Cooper, S.Firth, D.R.M.Walton, J.Mol.Spectrosc. 152,152(1992).
	HNCO		ClNCO		BrNCO		INCO
	HF2SiNCO		CH3SiF2NCO		CH3C(=O)NCO		CH3CH2NCO
	(CH3)3CNCO
	Table of Contents
	Molecules/Nitrogen
						HCCNCO.html
						Last Modified 14 Feb 2014