BrC(=O)Cl
		Chlorine and Bromine
	Nuclear Quadrupole Coupling Constants
		in Carbonyl Bromochloride
	Calculation of the chlorine and bromine nqcc tensors in carbonyl bromochloride was made here on a structure given by MP2/aug-cc-pVTZ optimization with empirically derived approximate equilibrium bond lengths.  These nqcc's are given in Tables 1 - 5.  Structure parameters are given in Table 6, rotational constants and dipole moments in Table 7.
	In Tables 1 - 5, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the c-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the residual standard deviation of the calibration of the computional models for calculation of the nqcc's, which may be taken as estimates of the uncertainty in the calculated nqcc's.
	Table 1.  35Cl nqcc's in 79BrC(=O)35Cl (MHz).     Calc. Expt.     35Cl Xaa - 15.45 Xbb - 10.65 Xcc 26.11 |Xab| 58.78   RSD 0.49 (1.1 %)   Xxx 45.77 Xyy 26.11 Xzz - 71.88 ETA 0.274 Øz,a 43.83 Øa,CCl 45.20 Øz,CCl   1.37
	Table 2.  79Br nqcc's in 79BrC(=O)35Cl (MHz).     Calc. Expt.     79Br Xaa 447.34 Xbb - 223.53 Xcc - 223.81 |Xab| 318.20   RSD 1.58 (0.39 %)   Xxx - 350.45 Xyy - 223.81 Xzz 574.25 ETA - 0.2205 Øz,a 21.74 Øa,CBr 22.85 Øz,CBr   1.11
	Table 3.  35Cl and 81Br nqcc's in 81BrC(=O)35Cl (MHz).     Calc. Expt.     35Cl Xaa - 15.22 Xbb - 10.89 Xcc 26.11 |Xab| 58.79   RSD 0.49 (1.1 %)   81Br Xaa 374.79 Xbb - 187.80 Xcc - 186.98 |Xab| 264.73 RSD 1.38 (0.40 %)
	Table 4.  37Cl and 79Br nqcc's in 79BrC(=O)37Cl (MHz).     Calc. Expt.     37Cl Xaa - 13.45 Xbb - 7.12 Xcc 20.58 |Xab| 46.25   RSD 0.44 (1.1 %)   79Br Xaa 438.48 Xbb - 214.67 Xcc - 223.81 |Xab| 327.28 RSD 1.58 (0.39 %)
	Table 5.  37Cl and 81Br nqcc's in 81BrC(=O)37Cl (MHz).     Calc. Expt.     37Cl Xaa - 13.26 Xbb - 7.31 Xcc 20.58 |Xab| 46.27   RSD 0.44 (1.1 %)   81Br Xaa 367.44 Xbb - 180.46 Xcc - 186.98 |Xab| 272.32 RSD 1.38 (0.40 %)
	Table 6.  BrC(=O)Cl  Structure parameters (Å and degrees).   CBr 1.9100 CCl 1.7413 C=O 1.1764 BrC=O 123.99 BrCCl 111.95
	Table 7.  79BrC(=O)35Cl  Rotational constants (MHz) and dipole moments (D).   A 7299.82 B 2125.04 C 1645.90   |µa|   0.30 |µb|   1.29
	HC(=O)Cl		FC(=O)Cl		ClC(=O)Cl
	Table of Contents
	Molecules/Chlorine
	Molecules/Bromine
						BrCOCl.html
						Last Modified 1 Nov 2010