C6H5NO2
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Nitrobenzene
	Calculation was made here of the nitrogen nqcc's in nitrobenzene on a structure given by B3P86/6-311+G(3d,3p) optimization.  These calculated nqcc's are compared with experimental values of Heineking and Dreizler [1] in Table 1.  Structure parameters are given in Z-matrix format in Table 2.
	In Table 1, the 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 nqcc's (percent of the average experimental value).  RSD is the calibration residual standard deviation of the (1) B3PW91/6-311+G(df,pd) and (2) B3PW91/6-311+G(d,p) models for calculation of nitrogen efg's/nqcc's.
	Table 1.  14N nqcc's in Nitrobenzene (MHz).  Calculation was made on the B3P86/6-311+G(3d,3p) optimized structure with both (1) B3PW91/6-311+G(df,pd) and (2) B3PW91/6-311+G(d,p) models.   Calc (1) Calc (2) Expt. [1]   Xaa - 1.172 - 1.156 - 1.1589(24) Xbb 0.172 0.322 0.3195(36) Xcc 1.000 0.833 0.8394(36) RMS 0.126 (16. %) 0.004 (0.55 %) RSD 0.030 (1.3 %) 0.086 (3.8 %) Xxx 0.172 0.322 Xyy 1.000 0.833 Xzz - 1.172 - 1.156 ETA 0.707 0.443 Øz,a    0    0
	Table 2.  Nitrobenzene.  Molecular structure parameters, ropt = B3P86/6-311+G(3d,3p) optimization. (Å and degrees).      C  C,1,B1  C,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  C,4,B4,3,A3,2,D2,0  C,5,B5,4,A4,3,D3,0  H,2,B6,1,A5,6,D4,0  H,3,B7,2,A6,1,D5,0  H,5,B8,4,A7,3,D6,0  H,6,B9,5,A8,4,D7,0  N,1,B10,2,A9,3,D8,0  O,11,B11,1,A10,2,D9,0  O,11,B12,1,A11,2,D10,0  H,4,B13,3,A12,2,D11,0       Variables:  B1=1.38576323  B2=1.38614693  B3=1.39013311  B4=1.39013311  B5=1.38614693  B6=1.0796951  B7=1.08167193  B8=1.08167193  B9=1.0796951  B10=1.46796768  B11=1.2168555  B12=1.2168555  B13=1.0821256  A1=118.42856664  A2=120.1932044  A3=120.32810155  A4=120.1932044  A5=119.42212218  A6=119.6379614  A7=120.1688342  A8=122.14931119  A9=118.78582181  A10=117.58243984  A11=117.58243984  A12=119.83594922  D1=0.  D2=0.  D3=0.  D4=180.  D5=180.  D6=180.  D7=180.  D8=180.  D9=180.  D10=0.  D11=180.
	[1] N.Heineking and H.Dreizler, Ber.Bunsenges.Phys.Chem. 97,663(1993).
	Nitroethene		Nitromethane		4-Nitroanisole
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	Molecules/Nirogen
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