CH2Cl-C(=O)-CH3
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in gauche Chloroacetone
	Calculations of the chlorine nqcc's in gauche chloroacetone were made on structures given by MP2/6-311+G(3df,3pd) optimization with approximate re C-C, C=O, and CCl bond lengths, and by MP2/aug-cc-pVTZ optimization with approximate re C-C, C=O, and CCl bond lengths.  These calculated nqcc's are shown in Tables 1 and 2.  Structure parameters are given in Table 3, rotational constants in Table 4.
	In Tables 1 and 2, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the 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.  35Cl nqcc's in gauche CH2Cl-C(=O)-CH3 (MHz).  Calculation was made on structures given by (1) MP2/6-311+G(3df,3pd), and (2) MP2/aug-cc-pVTZ optimization, each with approximate re bond lengths.     Calc (1) Calc (2) Expt     Xaa - 40.35 - 40.50 Xbb 12.35 11.58 Xcc 28.00 28.93 Xab 43.16 43.81 Xac - 27.37 - 25.90 Xbc 15.80 15.13   RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 36.46 36.42 Xyy 37.86 37.74 Xzz - 74.32 - 74.16 ETA 0.0188 0.0178 Øz,CCl 0.50 0.47
	Table 2.  37Cl nqcc's in gauche CH2Cl-C(=O)-CH3 (MHz).  Calculation was made on structures given by (1) MP2/6-311+G(3df,3pd), and (2) MP2/aug-cc-pVTZ optimization, each with approximate re bond lengths.     Calc (1) Calc (2) Expt     Xaa - 31.95 - 32.07 Xbb   9.80   9.19 Xcc 22.16 22.88 Xab 34.00 34.52 Xac - 21.46 - 20.31 Xbc 12.36 11.83   RSD 0.44 (1.1 %) 0.44 (1.1 %)   Xxx 28.74 28.70 Xyy 29.84 29.74 Xzz - 58.58 - 58.44 ETA 0.0188 0.0178 Øz,CCl 0.50 0.47
	Table 3.  CH2Cl-C(=O)-CH3.  Heavy atom structure parameters (Å and degrees).  r(1) = MP2/6-311+G(3df,3pd), and r(2) = MP2/aug-cc-pVTZ optimization, each with approximate re bond lengths.  Complete structures are given here in Z-matrix format.   Point Group C1   r(1)   r(2) C(1)O  1.2111  1.2117 C(1)C(3)  1.5004  1.4995 C(1)C(4)  1.5196  1.5190 C(4)Cl  1.7779  1.7788 C(3)C(1)C(4)  118.32  118.62 C(3)C(1)O  123.20  123.18 C(4)C(1)O  118.43  118.16 C(1)C(4)Cl  113.60  113.55 ClC(4)C(1)O -146.28 -148.23
	Table 4.  CH2Cl-C(=O)-CH3.  Rotational Constants (MHz).  Normal species.  r(1) = MP2/6-311+G(3df,3pd), and r(2) = MP2/aug-cc-pVTZ optimization, each with approximate re bond lengths.     r(1)   r(2)  Expt A 8170.2 8203.3 B 2440.1 2442.2 C 1986.5 1983.3
	CH2Cl-C(=O)-CH2Cl
	g-CF2Cl-C(=O)-CF3			CF2Cl-C(=O)-CF2Cl
	Table of Contents
	Molecules/Chlorine
						CH2ClCOCH3.html
						Last Modified 12 April 2010