O=C(CN)2
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Carbonyl Cyanide
	Subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
	Table 1.  Nitrogen nqcc's in O=C(CN)2 (MHz).     Calc. Expt.     14N Xaa - 3.002 Xbb - 0.019 Xcc 3.021 Xab ± 2.992   Xxx 1.832 Xyy 3.021 Xzz - 4.853 ETA 0.245 Øz,a 58.25 Øa,CN 58.14 Øz,CN   0.11
	Table 2.  Molecular structure parameters, re [1] (Å and degrees). OC 1.204 CC 1.461 CN 1.159 OCC 122.63 CCN 179.23 CN tilts outward.
	[1] J.Demaison, G.Wlodarczak, H.Rück, K.H.Wiedenmann, and H.D.Rudolph, J.Mol.Struct. 376,399(1996).
	S(CN)2		H2C(CN)2		H2C=C(CN)2
	H2C=O		O=CCl2		O=CBr2
	Table of Contents
	Molecules/Nitrogen
						OCCNCN.html
						Last Modified 14 Jan 2004