CH3NF2
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Methyl Difluoroamine
	Calculation of the nitrogen nqcc's in methyl difluoroamine was made here on a ro molecular structure derived by Pierce et al. [1], and on a ropt structure derived here by MP2/aug-cc-pVTZ optimization.  These are compared with the experimental nqcc's [1] 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; x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.
	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 of the B3PW91/6-311+G(df,pd) model for calculation of nitrogen efg's/nqcc's.
	Table 1.  14N nqcc's in Methyl Difluoroamine (MHz).  Calculation was made on the ro and ropt structures.     Calc /ro Calc /ropt Expt. [1]     Xaa 6.305 6.276 6.45 Xbb 0.839 0.731 0.46 Xcc - 7.144 - 7.007 - 6.91 Xbc 4.411 4.406 2.8(6)   RMS 0.27 (5.9 %) 0.22 (4.7 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 2.796 2.725 Xyy 6.305 6.276 Xzz - 9.102 9.002 ETA 0.385 0.394 Øz,b 113.9 114.4 Øb,NC   25.3   25.2 Øz,NC 139.3 139.6
	Table 2. Methyl Difluoroamine.  Molecular structure parameters, ro and ropt = MP2/aug-cc-pVTZ optimization. (Å and degrees).   ro [1]   ropt CN 1.449 Å 1.4569 Å NF 1.413 Å 1.4038 Å FNF 100o59' 101.65o CNF 104o38' 103.82o CHs 1.091 Å 1.0876 Å CHa 1.091 Å 1.0858 Å NCHs 110o22' 110.62o NCHa 106o14' 106.59o HsCHa 111o45' 111.33o HaCHa 110o15' 110.18o
	[1] L,Pierce, R.G.Hayes, J.F.Beecher, J.Chem.Phys. 46(11),4352(1967).
	CH3NH2		NHF2		NH2F
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						Last Modified 19 Jan 2017