H(O=)C-C(=O)Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in trans Chloroglyoxal
	Calculation of the chlorine nqcc tensors in trans chloroglyoxal 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 Table 1.  Structure parameters are given in Table 2; rotational constants, quartic centrifugal distortion constants, and dipole moments in Table 3.
	In Table 1, 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 B1LYP/TZV(3df,2p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  Chlorine nqcc's in H(O=)C-C(=O)Cl (MHz).     Calc. Expt.     35Cl Xaa   4.07 Xbb - 24.08 Xcc 20.02 |Xab| 51.87   RSD 0.49 (1.1 %)   Xxx 43.74 Xyy 20.02 Xzz - 63.76 ETA - 0.372 Øz,a 52.59 Øa,CCl 54.00 Øz,CCl   1.41   37Cl Xaa - 0.05 Xbb - 15.72 Xcc 15.77 |Xab| 41.63   RSD 0.44 (1.1 %)
	Table 2.  H(O=)C-C(=O)Cl  Structure parameters (Å and degrees).    Cl  C,1,R1  C,2,R2,1,A2  H,3,R3,2,A3,1,D3,0  O,2,R4,3,A4,4,D4,0  O,3,R5,2,A5,1,D5,0       Variables:  R1=1.7461  R2=1.5307  R3=1.10022498       R4=1.1901  R5=1.1986  A2=113.99850151  A3=111.91017752  A4=121.97762453  A5=123.80968032  D3=180.  D4=0.  D5=0.
	Table 3.  H(O=)C-C(=O)35Cl  Equilibrium rotational constants (MHz), B3LYP/cc-pVTZ quartic centrifugal distrotion constants (kHz), and B1LYP/TZV(3df,2p) dipole moments (D).   A 5741.4 B 3875.9 C 2313.9   Delta_J 2.00 Delta_JK - 5.07 Delta_K 7.03 delta_j 0.84 delta_k 1.12   D_J 1.85 D_JK - 4.13 D_K 6.25 d_1 - 0.84 d_2 - 0.078     |µa| 0.74 |µb| 0.64
	F.Bulat and A.Toro-Labbé,  Chem. Phys. Lett. 354,508(2002).
	K.-M.Marstokk and H.Møllendal, Acta Chem. Scand. 49,172(1995).
	F(O=)C-C(=O)Cl		HC(=O)Cl		FC(=O)Cl		CH3C(=O)Cl
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	Molecules/Chlorine
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						Last Modified 14 March 2013