(CH3)3CCN
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in t-Butyl Cyanide
	Calculation of eQq for 14N in t-butyl cyanide was made here on structures ~re(1) =  MP2/6-311+G(d,p) optimization with empirically corrected approximate equilibrium bond lengths, and ~re(2) = MP2/aug-cc-pVTZ optimization with empirically corrected approximate equilibrium bond lengths.  Calculated andf experimental [1] eQq are compared in Table 1.  Structure parameters are given in Table 2.
	Table 1. 14N eQq in (CH3)3CCN (MHz).     Calc/~re(1) Calc/~re(2) Expt. / Ref.     eQq - 4.186 - 4.185 - 4.2143(9)  [1] - 4.221(15)  [2]
	Table 2.  (CH3)3CCN Heavy atom structure parameters, ~re(1) and ~re(2) (Å and degrees).  Complete structures are given here in Z-matrix format.   ~re(1) ~re(2) NC(14) 1.1572 1.1571 C(14)C(2) 1.4680 1.4675 C(2)C(1,6,7) 1.5288 1.5292 C(14)C(2)C(1,6,7) 108.74 108.69
	[1] Z.Kisiel, E.Białkowska-Jaworska, O.Desyatnyk, B.A.Pietrewicz, and L.Pszcółkowski, J.Mol.Spectrosc. 208,113(2001).
	[2] E.Fliege, H.Dreizler, and A.P.Cox, Z.Naturforsch. 41a,1307(1986).
	HCN		FCN		ClCN		BrCN
	CH3CN		HCCCN		CH2CHCN		CH3CH2CN
	C6H5CN		CF3CN
	Table of Contents
	Molecules/Nitrogen
						CH33CCN.html
						Last Modified 29 Sept 10