F(O=)C-C(=O)Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in trans Oxalyl Chlorofluoride
	Calculation of the chlorine nqcc tensors in trans oxalyl chlorofluoride 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 F(O=)C-C(=O)Cl (MHz).     Calc. Expt.     35Cl Xaa - 38.54 Xbb 18.10 Xcc 20.44 |Xab| 47.79   RSD 0.49 (1.1 %)   Xxx 45.34 Xyy 20.44 Xzz - 65.77 ETA - 0.378 Øz,a 29.68 Øa,CCl 31.05 Øz,CCl   1.37   37Cl Xaa - 31.09 Xbb 14.98 Xcc 16.11 |Xab| 37.24   RSD 0.44 (1.1 %)
	Table 2.  F(O=)C-C(=O)Cl  Structure parameters (Å and degrees).    Cl  C,1,R1  C,2,R2,1,A2  F,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=1.7374  R2=1.5349  R3=1.3260  R4=1.1852  R5=1.1779  A2=111.85525657  A3=109.36136751  A4=123.6726018  A5=126.94057861  D3=180.  D4=0.  D5=0.
	Table 3.  F(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 5126.4 B 2344.3 C 1608.7   Delta_J 0.29 Delta_JK - 0.018 Delta_K 1.29 delta_j 0.097 delta_k 0.62   D_J 0.26 D_JK 0.19 D_K 1.12 d_1 - 0.097 d_2 - 0.017     |µa| 0.57 |µb| 0.16
	F.Bulat and A.Toro-Labbé,  Chem. Phys. Lett. 354,508(2002).
	K.-M.Marstokk and H.Møllendal, Acta Chem. Scand. 49,172(1995).
	H(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