H2NNO
		Nitrogen and Deuterium
	Nuclear Quadrupole Coupling Constants
		in N-Nitrosamide
	Nitrogen and deuterium nqcc's in N-nitrosamide were determined by McCarthy et al. [1], which authors also derived an effective ro structure.
	Nitrogen and deuterium nqcc's were calculated here on this effective structure.  These are compared with the experimental nqcc'c in Tables 1 - 4.   Rtructure parameters are given in Table 5.
	In Tables 1 - 4, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	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 model for calculation of the efg's/nqcc's, B3PW91/6-311+G(df,pd) for nitrogen, and B3LYP/6-31G(df,3p) for deuterium.
	Table 1.  N(1) nqcc's in H2N(1)N(2)O (MHz).  Calculation was made on the ro structure.     Calc Expt [1]     14N(1) Xaa 2.286 2.283(18) Xbb 1.862 1.850(37) Xcc - 4.148 - 4.133(41) * |Xab| 114.3   RMS 0.011 (0.6 %) RSD 0.030 (1.3 %)   Xxx 3.002 Xyy 1.146 Xzz - 4.148 ETA - 0.447 Øz,c   0
	* Calculated here from zero trace condition.
	Table 2.  N(2) nqcc's in H2N(1)N(2)O (MHz).  Calculation was made on the ro structure.     Calc Expt [1]     14N(2) Xaa 1.919 1.951(20) Xbb - 6.051 - 6.068(33) Xcc 4.132 4.117(39) * |Xab| 0.602   RMS 0.023 (0.8 %) RSD 0.030 (1.3 %)   Xxx 1.964 Xyy 4.132 Xzz - 6.096 ETA 0.356 Øz,b 4.30 Øb,bi** 3.01 Øz,bi 7.31
	* Calculated here from zero trace condition.  ** "bi" is bisector of ONN angle.
	Table 3.  Nitrogen and Deuterium nqcc's in DtHN(1)N(2)O (MHz).  Calculation was made on the ro structure.     Calc Expt [1]     14N(1) Xaa 2.251 2.258(10) Xbb 1.896 Xcc - 4.148 |Xab| 0.910   14N(2) Xaa 1.893 1.937(12) Xbb - 6.025 Xcc 4.132 |Xab| 0.753 Dtrans Xaa 0.1654 0.1437(30) Xbb - 0.0019 Xcc 0.1635 |Xab| 0.1748
	Table 4.  Nitrogen and Deuterium nqcc's in DcHN(1)N(2)O (MHz).  Calculation was made on the ro structure.     Calc Expt [1]     14N(1) Xaa 2.352 2.352(10) Xbb 1.796 Xcc - 4.148 |Xab| 0.885   14N(2) Xaa 1.953 1.989(12) Xbb - 6.085 Xcc 4.132 |Xab| 0.306 Dcis Xaa - 0.0989 - 0.0978(32) Xbb 0.2409 Xcc - 0.1420 |Xab| 0.0774
	Table 5.  Molecular structure parameters (Å and degrees).   ro [1] ON 1.217(3) NN 1.342(3) NH(trans) 0.991(4) NH(cis) 1.010(3) ONN 113.67(3) NNH(trans) 116.3(4) NNH(cis) 117.5(3)
	[1] M.C.McCarthy, K.L.K.Lee, and J.F.Stanton, J.Che.Phys. 147,13401(2017).
	NNO		HNNO+
	Table of Contents
	Molecules/Deuterium
	Molecules/Nitrogen
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						Last Modified 5 Oct 2017