H2C=C(CN)2
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in 1,1-Dicyanoethene
	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 H2C=C(C14N)2 (MHz).  Calculation was made on the rmrho and re structures of Demaison et al. [1].     Calc. rmrho Calc. re Expt.     Xaa - 2.677 - 2.641 Xbb 0.579 0.549 Xcc 2.098 2.092 Xab ± 2.965 ± 2.963   Xxx 2.333 2.319 Xyy 2.098 2.092 Xzz - 4.431 - 4.411 ETA - 0.053 - 0.052 Øz,a 59.38 59.14 Øa,CN 58.85 58.67 Øz,CN   0.53   0.48
	Table 2.  Molecular structure parameters [1] (Å and degrees).  rmrho    re CH 1.085 1.080 C=C 1.344 1.342 CC 1.436 1.437 CN 1.156 1.158 HCH 120.14 119.28 C=CC 121.43 121.63 CCC 117.1 116.74 CCN 179.7 179.70 CN tilts outward.
	[1] J.Demaison, G.Wlodarczak, H.Rück, K.H.Wiedenmann, and H.D.Rudolph, J.Mol.Struct. 376,399(1996).
	O=C(CN)2		H2C(CN)2		S(CN)2		H2C=CHCN
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	Molecules/Nitrogen
						CH2CCNCN.html
						Last Modified 13 Jan 2004