S(CN)2						PDF
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Sulfur Dicyanide
	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.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of average experimental nqcc).  RSD is the residual standard deviation of the calibration of the model for calculation of the nqcc's.
	Table 1.  Nitrogen nqcc's in S(C14N)2 (MHz).  Calculation was made on the rs structure of Pierce et al. [1] and the re/rs structure of Demaison et al. [2].     Calc. [1] Calc. [2] Expt. [1]     Xaa - 1.633 - 1.532 - 1.51 Xbb 0.433 0.351 0.30 Xcc 1.200 1.181 1.21 Xab ± 3.519 ± 3.509 RMS 0.10 (10 %) 0.04 (3.6 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 3.043 Xyy 1.181 Xzz - 4.224 ETA - 0.441 Øz,a 37.49 Øa,CN 36.44 Øz,CN   1.04
	Table 2.  Molecular structure parameters (Å and degrees). rs [1]  re/rs [2] CS 1.701 1.700  ( rs ) CN 1.156 1.160 CSC   98.3   97.55 SCN 175.0 175.22 CN tilts outward.
	[1] L.Pierce, R.Nelson, and C.Thomas, J.Chem.Phys. 43,3423(1965).
	[2] J.Demaison, G.Wlodarczak, H.Rück, K.H.Wiedenmann, and H.D.Rudolph, J.Mol.Struct. 376,399(1996).
	Z.Kisiel, O.Dorosh, M.Winnewisser, M.Behnke, I.R.Medvedev, and F.C.De Lucia, J.Mol.Spectrosc. 246,39(2007).  These authors report an rm(1) structure, on which the calculated Xaa,  Xbb,  Xcc, and Xab are respectively -1.614, 0.437, 1.177, and ±3.508 MHz (RMS = 0.10 MHz (10 %)).
	O=C(CN)2		H2C(CN)2		H2C=C(CN)2
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	Molecules/Nitrogen
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						Last Modified 29 Oct 2007