CH2CCCN Radical
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in para-CH2CCCN Radical
	Nitrogen nqcc's were determined in CH2CCCN by Tang et al. [1], which authors also derived an ab initio molecular structure by RCCSD(T)/cc-pVTZ optimization.  Calculation was made here of the nqcc's on this structure.
	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 CH2CCCN (MHz).     Calc. Expt.     14N Xaa(zz) - 4.145 - 4.1537(45) Xbb(xx) 1.959 1.906(32) Xcc(yy) 2.186 2.248 * ETA 0.0547     RMS 0.047 (1.7 %) RSD 0.030 (1.3 %)
	* Derived here from zero trace condition.
	Table 2.  CH2CCCN.  Molecular structure parameters, ropt = RCCSD(T)/cc-pVTZ [1] (Å and degrees).   C2V NC(6) 1.1706 C(6)C(5) 1.3709 C(5)C(3) 1.2345 C(3)C(2) 1.3691 C(2)H 1.0813 C(3)C(2)H 120.34 Click on image to enlarge.
	[1] J.Tang, Y.Sumiyoshi, and Y.Endo, Astrophysical J. 552, 409(2001).
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	Molecules/Nitrogen
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						Last Modified 27 Dec 2007