CH3COCN
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Acetyl Cyanide
	Calculation was made of the nitrogen nqcc's in acetylyl cyanide on a structure derived here ab initio with offsets [1-3].  These calculated nqcc's are compared with the experimental values [4] in Table 1.  Structure parameters are given in Z-matrix format in Table 2.
	In Table 1, 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 nqcc's (percentage of average experimental nqcc).  RSD is the residual stand deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's.
	Table 1.  Nitrogen nqcc's in CH3COCN (MHz).     Calc. Expt. [4]     14N Xaa - 4.643 - 4.34(7) Xbb 1.713 2.03(31) Xcc 2.930 2.31(31) |Xab| 0.531   RMS 0.44 (15 %) RSD 0.030 (1.3 %)   Xxx 1.757 Xyy 2.930 Xzz - 4.688 ETA 0.250 Øz,a 85.26 Øa,CN 85.06 Øz,CN   0.19
	Table 2.  Molecular structure parameters (Å and degrees).   C C 1 R2 O 2 R3 1 A3 C 2 R4 1 A4 3 180. H 4 R5 2 A5 1 180. H 4 R6 2 A6 1   D H 4 R6 2 A6 1 - D N 1 R7 2 A7 4 0.   R2 = 1.480 A3 = 119.76 R3 = 1.208 A4 = 114.71 R4 = 1.498 A5 = 109.65 R5 = 1.087 A6 = 109.38 R6 = 1.091 A7 = 179.56 R7 = 1.158 D = 58.73
	[1] J.Demaison, J.Cosléou, R.Bocquet, and A.G.Lesarri, J.Mol.Spectrosc. 167,400(1994).
	[2] J.Demaison and G.Wlodarczak, Structural Chem. 5,57(1994).
	[3] J.Demaison, G.Wlodarczak, H.Rück, K.H.Wiedenmann, and H.D.Rudolph, J.Mol.Struct. 376,399(1996).
	[4] F.Scappini and H.Dreizler, Z.Naturforsch. 31a,840(1976).
	HCOCN		CH3COCl		HCOCl		CH3CDO
	H2C=O		O=CCl2		O=CBr2
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 19 Oct 2004