CF2Cl-C(=O)-CH3
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in 1-Chloro-1,1-difluoroacetone
	Calculation of the chlorine nqcc's in 1-chloro-1,1-difluoroacetone was made on a structure given by MP2/aug-cc-pVTZ optimization with approximate re bond lengths.  These calculated nqcc's are given in Tables 1 and 2.  Structure parameters are given in Table 3, rotational constants and dipole moments in Table 4.
	In Tables 1 and 2, subscripts a,b,c refer to principal axes of the inertia tensor; subscripts x,y,z to principal axes of the nqcc tensor.  Øz,CCl (degrees) is the angle between the z-principal axis and the CCl axis.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the residual standard deviation of the model for calculation of the nqcc's, which may be taken as an estimate of uncertainty in the calculated nqcc's.
	Table 1.  Chlorine nqcc's in CF2Cl-C(=O)-CH3 (MHz).  Calculation was made on a structure given by MP2/aug-cc-pVTZ optimization with empirically corrected approximate re bond lengths.     Calc Expt     35Cl Xaa - 11.04 Xbb - 1.52 Xcc 12.56 Xab - 42.00 Xac - 33.18 Xbc - 30.89   RSD 0.49 (1.1 %)   Xxx 35.43 Xyy 37.22 Xzz - 72.66 ETA 0.0246 Øz,CCl 1.34
	Table 2.  Chlorine nqcc's in CF2Cl-C(=O)-CH3 (MHz).  Calculation was made on a structure given by MP2/aug-cc-pVTZ optimization with empirically corrected approximate re bond lengths.     Calc Expt     37Cl Xaa - 10.96 Xbb - 1.65 Xcc 12.62 Xab - 34.32 Xac - 24.96 Xbc - 22.74   RSD 0.44 (1.1 %)
	Table 3.  CF2Cl-C(=O)-CH3.  Selected structure parameters (Å and degrees).   The complete structure is given here in Z-matrix format.   Point Group C1 C(1)O 1.2028 C(1)C(3) 1.4968 C(1)C(4) 1.5429 C(4)Cl 1.7681 C(3)C(1)C(4) 115.36 C(3)C(1)O 125.70 C(4)C(1)O 118.94 C(1)C(4)Cl 108.61 ClC(4)C(1)O 101.11
	Table 4.  CF235Cl-C(=O)-CH3.  Rotational Constants (MHz) and Dipole Moments (D).   Calc  Expt A 2750.00 B 1853.34 C 1726.00   |µa|   0.45 |µb|   2.29 |µc|   1.31
	CH2Cl-C(=O)-CH2Cl			CH2Cl-C(=O)-CH3
	g-CF2Cl-C(=O)-CF3			CF2Cl-C(=O)-CF2Cl
	Table of Contents
	Molecules/Chlorine
						CF2ClCOCH3.html
						Last Modified 9 Nov 2010