HCCCCNC
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Isocyanodiacetylene
	The nitrogen nqcc in HCCCCNC was measured by Botschwina et al. [1], which authors also determined an approximate equilibrium structure by CCSD(T)/cc-pVTZ optimization with bond length correction.
	Calculation was made here of the nitrogen nqcc on this equilibrium structure.  Calculated and experimental nqcc's are compared in Table 1.  Structure parameters are given in Table 2.
	Table 1.  Nitrogen nqcc's in HCCCCNC (MHz).   Calc. Expt. [1]   14N Xzz 0.936 0.96(2)
	Table 2.  Structure parameters, re [1] (Å).   HC 1.0624 CC 1.2089 CC 1.3673 CC 1.2092 CN 1.3082 NC 1.1815
	[1] P.Botschwina, Ä.Heyl, W.Chen, M.C.McCarthy, J.-U.Grabow, M.J.Travers, and P.Thaddeus, J.Chem.Phys. 109,3108(1998).
	HCCNC		CH3NC		CF3NC
	CNCN		HNC		CH3CCNC
	Table of Contents
	Molecules/Nitrogen
						HCCCCNC.html
						Last Modified 2 Nov 2007