CH2CHNC			PDF
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Vinyl Isocyanide
	Calculation of the nitrogen nqcc's in vinyl isocyanide was made on a structure obtained by B3P86/6-31G(3d,3p) optimization.  These are compared in Table 1 with the experimental nqcc's of Bestman and Dreizler [1].  Structure parameters are given in Table 2.
	In Table 1, RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  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 plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1. Nitrogen nqcc's in CH2CHNC (MHz).  Calculation was made on B3P86/6-31G(3d,3p) optimized structure.     Calc. Expt. [1]     14N Xaa 0.259 0.258(5) Xbb - 0.294 - 0.258(6) Xcc 0.035 - 0.000(6) |Xab| 0.317   RMS 0.029 (17 %) RSD 0.030 (1.3 %)   Xxx 0.403 Xyy 0.035 Xzz - 0.435 ETA - 0.838 Øx,a 24.46 Øa,NC 15.06 Øx,NC   9.40
	Table 2.  Molecular structure parameters, B3P86/6-31G(3d,3p) opt (Å and degrees). CN 1.1755 NC(1) 1.3746 C(1)=C(2) 1.3296 C(1)H 1.0850 C(2)Hc 1.0833 C(2)Ht 1.0824 CNC 177.59 NCH 114.27 NC=C 123.13 C(1)=C(2)Ht 119.75 C(1)=C(2)Hc 121.65
	[1] G.Bestman and H.Dreizler, Z.Naturforsch. 37a,58(1982).
	CH3CH2NC		CH3NC		CF3NC		HCCNC
	(CH3)3CNC		C6H5NC		CNCN		HNC
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	Molecules/Nitrogen
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						Last Modified 3 Oct 2005