C6H5-NH2
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Aniline
	Calculation was made of the N nqcc tensor in aniline (Cs) on an ropt structure given by B3P86/6-31G(3d,3p) optimization.  These are compared with experimental nqcc's [1] below in Table 1.  Structure parameters are given in Table 2.  Rotational constants are given in Table 3.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to principal axes of the nqcc tensor.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for 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 (notwithstanding inaccuracies in the optimized structure).
	Table 1.  Nitrogen nqcc tensors in Aniline (MHz).  Calculation was made of the ropt structure.   Calc. Expt. [1]     14N Xaa 2.150 2.34(6) Xbb 1.966 1.86(6) Xcc - 4.116 - 4.20(6) |Xac| 1.567   RMS 0.13 (4.8 %) RSD 0.030 (1.3 %)   Xxx 2.520 Xyy 1.966 Xzz - 4.486   ETA - 0.123
	Table 2.  Aniline, Cs.  Selected structure parameters, ropt (Å and degrees).  Complete structure is given here in Z-matrix (G03 input file) format.   Parameter   ropt   CN 1.3950 NH 1.0101 CNH 113.98 HNH 110.59 Inversion Angle *   44.46   * Angle between the CN direction and the bisector of the HNH angle. Click on image to enlarge.
	Table 3.  Aniline.  Rotational constants (MHz).        Calc.  Expt. [1] A 5656.4 5617.67(15) B 2607.7 2593.88(2) C 1788.2 1777.04(2)
	N-(Dimethylamino)benzonitrile			(N-Dimethyl)aniline			Toluidine
	[1]  A.Hatta, M.Suzuki, and K.Kozima, Bull.Chem.Soc.Jpn. 46,2321(1973).
	B.Kleibömer and D.H.Sutter, Z.Naturforsch. 43a,561(1988)
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	Molecules/Nitrogen
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						Last Modified 11 July 2010