1,3-Dibromobenzene
		Bromine
	Nuclear Quadrupole Coupling Constants
		in 1,3-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 1,3-Dibromobenzene (MHz).  Calculation was made on the PBE1PBE/6-31G(3d,3p) ropt molecular structure.     Calc. Expt.     79Br Xaa 348.86 Xbb - 82.66 Xcc - 266.20 Xab ± 375.41   RSD 1.58 (0.39 %)   Xxx - 299.89 Xyy - 266.20 Xzz 566.09 ETA - 0.0595 Øz,a 30.06 Øa,CBr 30.19 Øz,CBr   0.13
	Table 2.  Bromine nqcc's in the 79,81 species of 1,3-Dibromobenzene (MHz).  Calculation was made on the PBE1PBE/6-31G(3d,3p) ropt molecular structure.     Calc. Expt.     79Br Xaa 346.83 Xbb - 80.63 Xcc - 266.20 Xab +/- 376.57   RSD 1.58 (0.39 %)   81Br Xaa 293.15 Xbb - 70.75 Xcc - 222.40 Xab -/+ 312.66   RSD 1.38 (0.40 %)
	Table 3.  Bromine nqcc's in the 81,81 species of 1,3-Dibromobenzene (MHz).  Calculation was made on the PBE1PBE/6-31G(3d,3p) ropt molecular structure.     Calc. Expt.     81Br Xaa 291.46 Xbb - 69.06 Xcc - 222.40 Xab ± 313.64   RSD 1.38 (0.40 %)   Xxx - 250.55 Xyy - 222.40 Xzz 472.95 ETA - 0.0595 Øz,a 30.06 Øa,CBr 30.19 Øz,CBr   0.13
	Table 4.  1,3-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,2,B6,1,A5,6,180.,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,3,B11,2,A10,1,180.,0       Variables:  B1=1.38788317  B2=1.38788317  B3=1.38785573  B4=1.38820749  B5=1.38785573  B6=1.08092582  B7=1.08241589  B8=1.08466763  B9=1.08241589  B10=1.87318358  B11=1.87318358  A1=118.71766966  A2=121.19819951  A3=118.99658006  A4=121.19819951  A5=120.64116517  A6=120.15875018  A7=119.5536144  A8=120.15875018  A9=119.63505733  A10=119.16674316
	Table 5.  1,3-Dibromobenzene (79,79).  Rotational constants (MHz) and non-zero dipole moment (D).    Calc. Expt. A 2226.54 B   380.66 C   325.08   |µb|   1.56
	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