(NH2)2
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Hydrazine
	Calculation of the nitrogen nqcc's in hydrazine was made on an equilibrium structure derived ab initio by Demaison et al. [1].  These are compared in Tables 1 and 2 respectively with the experimental nqcc's of Harmony and Baron [2] in (ND2)2 and Kasuya [3] in (NH2)2.  Structure parameters are given in Table 3.
	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.  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 of the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1. Nitrogen nqcc's in (ND2)2 (MHz).  Calculation was made on the re structure [1].     Calc. Expt. [2]     14N Xaa 4.198 4.23(4) Xbb - 1.963 - 1.98(5) Xcc - 2.235 - 2.25(5) |Xab| * 1.152 |Xac| 0.653 |Xbc| 3.378   RMS 0.028 (0.98 %) RSD 0.030 (1.3 %)   Xxx 1.236 Xyy 4.407 Xzz - 5.643 ETA 0.562
	* The algebraic sign of the product XabXacXbc is negative.
	Table 2. Nitrogen nqcc's in (NH2)2 (MHz).  Calculation was made on the re structure [1].     Calc. Expt. [3]     14N Xaa 4.100 4.09 Xbb - 1.963 Xcc - 2.136 |Xab| * 1.348 |Xac| 1.025 |Xbc| - 3.304
	* The algebraic sign of the product XabXacXbc is negative.
	Table 3.  Molecular structure parameters, re [1] (Å and degrees).
	re = CCSD(T)/V5Z + CCSD(T)/wCVQZ(ae) - CCSD(T)/wCVQZ(fc)
	Point Group: C2			Z-Matrix
				N N     1    B1 H     1    B2    2     A1 H     2    B2    1     A1    3     D1 H     1    B3    2     A2    4     D2 H     2    B3    1     A2    3     D2 B1        1.4324 B2        1.0089 B3        1.0119 A1        107.180 A2        111.576 D1        151.701 D2         -90.759
	[1] J.Demaison, M.Herman, J.Liévin, L.Margulès, and H.Møllendal, J.Mol.Spectrosc. 244,160(2007).
	[2] M.D.Harmony and P.A.Baron, J.Mol.Struct. 38,1(1977).
	[3] T.Kasuya, Sci. Papers Inst. Phys. Chem. Res. 56,1(1962).
	S.Tsunekawa, J.Phys.Soc.Japan 41,2077(1976).  ro structure.
	"Molecular Structure of Hydrazine as Studied by Gas Electron Diffraction"  K.Kohata, T.Fukuyama, and K.Kuchitsu, J.Phys.Chem. 86,602(1982).
	"Rotational Isomerism as Studied by Nuclear Quadrupole Coupling.  Theoretical and experimental 14N Chi tensors for hydrazine, methylhydrazine, and 1,2-dimethylhydrazine."  K.Yamanouchi, M.Sugie, H.Takeo, C.Matsumura, and K.Kuchitsu, J.Mol.Struct. 126,321(1985).
	NH2CHO		NH2SH		NF3		O=C(NH2)2
	NH3		NF2H		NFH2
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	Molecules/Nitrogen
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						Last Modified 15 Nov 2007