N3C3H3
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in 1,2,3-Triazine
	Nitrogen nqcc's in 1,2,3-triazine were calculated on a structure given by B3P86/6-31G(3d,3p) optimization.  These nqcc's are given in Tables 1 and 2.  Structure parameters are given in Table 3, atomic coordinates in Table 4.
	In Tables 1 and 2, subscripts a,b,c refer to the principal axes of the inertia tensor; 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 molecular plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's.
	Table 1.  N(1,3) nqcc's in 1,2,3-Triazine (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.   Calc. Expt.    14N(1,3) Xaa - 0.916 Xbb - 2.474 Xcc 3.390 Xab ± 3.750   RSD 0.030 (1.3 %)   Xxx 2.135 Xyy 3.390 Xzz - 5.524 ETA 0.227 Øz,a 50.87 Øa,bi 59.33 Øz,bi*   8.46
	* The z-axis makes an angle of 8.46o with the external bisector ( 'bi' ) of the CNN angle, and tilts toward the adjacent nitrogen.
	Table 2.  N(2) nqcc's in 1,2,3-Triazine (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.   Calc. Expt.    14N(2) Xaa - 5.909 Xbb 2.646 Xcc 3.263 ETA * 0.104   RSD 0.030 (1.3 %)
	* ETA = (Xbb - Xcc)/Xaa = (Xxx - Xyy)/Xzz.
	Table 3.  1,2,3-Triazine.  Structure parameters ropt (Å and degrees).   N(1)N(2) 1.3182 N(3)C(4) 1.3355 C(4)C(5) 1.3818 C(4)H(4) 1.0862 C(5)H(5) 1.0838 N(1)N(2)N(3) 121.58 N(2)N(3)C(4) 119.76 N(3)C(4)C(5) 122.09 C(4)C(5)C(6) 114.71 N(3)C(4)H(4) 115.29
	Table 4.  1,2,3-Triazine.  Atomic coordinates, ropt.    a (Å)  b (Å) N(1,3) 0.6764 ± 1.1506 N(2) 1.3197 0.0 C(4,6) - 0.6590 ± 1.1635 C(5) - 1.4044 0.0 H(4,6) - 1.1136 ± 2.1499 H(5) - 2.4882 0.0
	1,2,4-Triazine			1,3,5-Triazine			Pyridazine
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 24 May 2003