CH2CN Radical
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in para-CH2CN Radical
	Nitrogen nqcc's were determined in CH2CN by Ozeki et al. [1].  An equilibrium structure was derived by Botschwina [2].  Calculation was made here of the nqcc's on this structure.  These are compared with the experimental nqcc's in Table 1.  Structure parameters are given 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.  ETA = (Xxx - Xyy)/Xzz.  RMS is the root mean square difference between calculated and experimental nqcc's.  RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  Nitrogen nqcc's in CH2CN (MHz).     Calc. Expt. [1]     14N Xaa(zz) - 4.226 - 4.1950(89) Xbb(xx) 1.816 1.8327(131) Xcc(yy) 2.410 2.3623(158) * ETA - 0.141     RMS 0.034 (1.2 %) RSD 0.030 (1.3 %)
	* Derived here from zero trace condition.
	Table 2.  CH2CN.  Molecular structure parameters, re  [2] (Å and degrees).   HC 1.0769(5) CC 1.3903(5) CN 1.1670(5) HCH 120.47(5)
	[1] H.Ozeki, T.Hirao, S.Saito, and S.Yamamoto, Astrophysical J. 617,680(2004).
	[2] P.Botschwina, unpublished result quoted in I.K.Ahmad, H.Ozeki, S.Saito, and P.Botschwina,  J.Chem.Phys. 109,4252(1998).
	S.Saito and S.Yamamoto, J.Chem.Phys. 107(6),1732(1997):  ro structure and Xaa = -4.182(98) MHz.
	S.Saito, S.Yamamoto, W.M.Irvine, L.M.Ziurys, H.Suzuki, M.Ohishi, and N.Kaifu, Astrophysical J. 334,L113(1988):  Xaa = -4.290(112) MHz.
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	Molecules/Nitrogen
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						Last Modified 23 Aug 2009