1,2-Dibromobenzene
		Bromine
	Nuclear Quadrupole Coupling Constants
		in 1,2-Dibromobenzene
	Bromine nqcc tensors were calculated here on a molecular structure given by PBE1PBE/ 6-31G(3d,3p) optimization.  These calculated nqcc's are given in Tables 1 - 3.  Structure parameters are given in Table 4,  rotational constants and dipole moments in Table 5.
	In Tables 1 - 3, subscripts a,b,c refer to principal axes of the inertia tensor; x,y,z to the principal axes of nqcc tensor.  The principal y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.  RSD is the calibration residual standard deviation for the B1LYP/TZV(3df,2p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainties in calculated nqcc's (notwithstanding uncertainities in the optimized structure).
	Table 1.  Bromine nqcc's in the 79,79 species of 1,2-Dibromobenzene (MHz).  Calculation was made on the PBE1PBE/6-31G(3d,3p) ropt molecular structure.     Calc. Expt.     79Br Xaa - 45.91 Xbb 307.75 Xcc - 261.84 Xab ± 414.22   RSD 1.58 (0.39 %)   Xxx - 319.47 Xyy - 261.84 Xzz 581.31 ETA - 0.0991 Øz,a 56.56 Øa,CBr 57.94 Øz,CBr   1.38
	Table 2.  Bromine nqcc's in the 79,81 species of 1,2-Dibromobenzene (MHz).  Calculation was made on the PBE1PBE/6-31G(3d,3p) ropt molecular structure.     Calc. Expt.     79Br Xaa - 102.21 Xbb 364.05 Xcc - 261.84 Xab +/- 385.36   RSD 1.58 (0.39 %)   81Br Xaa   11.59 Xbb 207.17 Xcc - 218.76 Xab -/+ 363.36   RSD 1.38 (0.40 %)
	Table 3.  Bromine nqcc's in the 81,81 species of 1,2-Dibromobenzene (MHz).  Calculation was made on the PBE1PBE/6-31G(3d,3p) ropt molecular structure.     Calc. Expt.     81Br Xaa - 38.36 Xbb 257.12 Xcc - 218.76 Xab ± 346.07   RSD 1.38 (0.40 %)   Xxx - 266.91 Xyy - 218.76 Xzz 485.67 ETA - 0.0991 Øz,a 56.56 Øa,CBr 57.94 Øz,CBr   1.38
	Table 4.  1,2-Dibromobenzene.  Molecular structure parameters, PBE1PBE/6-31G(3d,3p) ropt (Å and degrees).      C  C,1,B1  C,2,B2,1,A1  C,3,B3,2,A2,1,0.,0  C,4,B4,3,A3,2,0.,0  C,1,B5,2,A4,3,0.,0  H,3,B6,2,A5,1,180.,0  H,4,B7,3,A6,2,180.,0  H,5,B8,4,A7,3,180.,0  H,6,B9,1,A8,2,180.,0  Br,1,B10,6,A9,5,180.,0  Br,2,B11,1,A10,6,180.,0       Variables:  B1=1.39280617  B2=1.39134993  B3=1.38648835  B4=1.38859865  B5=1.39134993  B6=1.08313665  B7=1.08492166  B8=1.08492166  B9=1.08313665  B10=1.8680653  B11=1.8680653  A1=119.6342703  A2=120.51692409  A3=119.84880561  A4=119.6342703  A5=118.95868474  A6=119.63707475  A7=120.51411964  A8=118.95868474  A9=118.30126381  A10=122.06446589
	Table 5.  1,2-Dibromobenzene (79,79).  Rotational constants (MHz) and non-zero dipole moment (D).    Calc. Expt. A 1021.79 B   945.71 C   491.14   |µb|   2.29
	Chlorobenzene			Bromobenzene			Iodobenzene
	1,2-Dichlorobenzene			1,2-Dibromobenzene			1,2-Diiodobenzene
	1,3-Dichlorobenzene			1,3-Dibromobenzene			1,3-Diiodobenzene
	Table of Contents
	Molecules/Chlorine
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						Last Modified 7 April 2011