NF2H		PDF
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Difluoroamine
	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 a-axis, these are perpendicular to the symmetry plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
	RMS is the root mean square difference between calculated and experimental nqcc's (percentage of average experimental nqcc).  RSD is the residual stand deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's.
	Table 1.  Nitrogen nqcc's in NF2H (MHz).  Calculation was made on the effective molecular structure of Lide [1].     Calc. Expt. [1]     14N Xaa   6.284   6.35(10) Xbb - Xcc 10.144 10.29(25) Xbb   1.930   1.97 Xcc - 8.214 - 8.32 |Xbc|   2.585   RMS 0.08 (1.4 %) RSD 0.030 (1.3 %)   Xxx   2.551 Xyy   6.284 Xzz - 8.835 ETA   0.422 Øz,c   13.5 Øc,NH   22.4 Øz,NH   35.9
	Calculated and experimental Xaa and (Xbb - Xcc) agree to within the  uncertainties in the experimental values.
	Table 2. Molecular structure parameters, ro [1] (Å and degrees). NH 1.026 NF 1.400 FNF 102.9 HNF   99.8
	[1] D.R.Lide Jr., J.Chem.Phys. 38,456(1963).
	NFH2		NH3		NF3
	NH2Cl		NCl3
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 20 July 2004