CH3OCN
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Methyl Cyanate
	Calculation of the nitrogen nqcc's in methyl cyanate was made on the substitution structure of Sakaizumi, et al. [1].  These are shown in Table 1.  Structure parameters are given in Table 2 in Z-matrix format.
	In Table 1, RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen nqcc's.
	Subscripts a,b,c refer to the principal axes of the inertia tensor; 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 molecular symmetry plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1. Nitrogen nqcc's in CH3OCN (MHz).  Calculation was made on the rs structure of Sakaizumi, et al. [1].     Calc. Expt.     14N Xaa - 2.403 Xbb 1.558 Xcc 0.845 |Xab| 1.676   RSD 0.030 (1.3 %)   Xxx 2.172 Xyy 0.845 Xzz - 3.017 ETA - 0.440 Øz,a 20.12 Øa,CN 20.02 Øz,CN   0.10
	Table 2.  Molecular structure parameters (Å and degrees).    C  H    1    B1  H    1    B2    2    A1  H    1    B3    2    A2    3    D1  O    1    B4    2    A3    3    D2  C    5    B5    1    A4    2    D3  N    6    B6    5    A5    1    D4    B1             1.07389925    B2             1.07529297    B3             1.07529297    B4             1.45539532    B5             1.30209003    B6             1.14549732    A1           110.35809340    A2           110.35809340    A3           106.50485419    A4           113.80985027    A5           178.47039688    D1          -122.72453415    D2           118.63773293    D3           180.00000000    D4           180.00000000
	[1] T.Sakaizumi, K.Sekishita, K.Furuya, Y.Tetsuda, K.Kaneko, O.Ohashi, and I.Yamaguchi, J.Mol.Spectrosc. 161,114(1993).
	CH3SCN		CH3CN
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	Molecules/Nitrogen
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						Last Modified 22 Feb 2006