(CH3)3CCN
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in t-Butyl Cyanide
	Table 1. Nitrogen nqcc's in (CH3)3CCN (MHz).     Calc. Expt. / Ref.     14N Xzz - 4.187 - 4.2143(9)  [1] - 4.221(15)  [2]
	The difference between calculated and experimental [1] nqcc's is 27 kHz (0.64%).
	Molecular Structure
	The molecular structure was optimized at the MP2/6-311+G(d,p) level of theory assuming C3V symmetry.  The optimized CC and CN bond lengths were then corrected using equations obtained from linear regression analysis of the data given in Ref. [3].  The CH bond lengths were corrected using r = 1.001 ropt, where ropt is obtained by MP2/6-31G(d,p) optimization [4]. Interatomic angles used in the calculation are those given by MP2/6-311+G(d,p) optimization.  Structure parameters thus obtained are shown in Table 2.  Atomic coordinates are given in Table 3.
	Table 2.  Molecular structure parameters (Å and degrees). Cm are the methyl carbons.  H' lies in the NCCCm plane. The H'' lie above and below this mirror plane. NC 1.157 NCC 1.468 CCm 1.528 NCCCm 108.7 CH' 1.091 CH'' 1.090 CCH' 109.1 CCH'' 110.9
	Table 3. Atomic Coordinates (More figures are shown than are significant.)    x (Å)    y (Å)    z (Å) N 0.0 0.0 2.346692 C 0.0 0.0 1.189692 C 0.0 0.0 - 0.278308 C 0.0 1.447337 - 0.768205 C ± 1.253431 - 0.723669 - 0.768205 H 0.0 1.454954 - 1.859178 H ± 0.884513 1.977409 - 0.414989 H ± 1.260027 - 0.727477 - 1.859178 H ± 2.154743 - 0.222694 - 0.414989 H ± 1.270231 - 1.754715 - 0.414989
	[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).
	[3] J.Demaison, J.Coslèou, R.Bocquet, and A.G.Lesarri, J.Mol. Spectrosc. 167,400(1994).
	[4] J.Demaison and G.Wlodarczak, Structural Chem. 5,57(1994).
	HCN		FCN		ClCN		BrCN
	CH3CN		HCCCN		CH2CHCN		CH3CH2CN
	C6H5CN		CF3CN
	Table of Contents
	Molecules/Nitrogen
						CH33CCN.html
						Last Modified 15 Oct 2004