Cl2FC-CF2Cl
							Atomic Numbering
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in gauche 1,1,2-Trichlorotrifluoroethane
	Calculation of the 35Cl nqcc tensors in gauche 1,1,2-trichlorotrifluoroethane was made on structures given by MP2/6-311+G(d,p) and MP2/6-311+G(2d,p) optimizations with empirical correction for the C-C, C-F, and CCl bond lengths (~ re).  These nqcc tenosrs are given Tables 1 - 3.  Structure parameters are given here in Z-matrix format (Guassian input files).  Rotational constants are given in Table 4.
	In Tables 1 - 3, 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 principal z-axis of the nqcc tensor and the CCl bond axis.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Atomic numbering for the Cl atoms is given in the above figure.
	Table 1.  35Cl(1) nqcc's in gauche 35Cl2FC-CF235Cl (MHz).  Calculation was made on the ~re structures with (1) MP2/6-311+G(d,p) and (2) MP2/6-311+G(2d,p) interatomic angles.     Calc (1) Calc (2) Expt     Xaa - 34.75 - 35.11 Xbb   0.22   0.67 Xcc 34.52 34.44 |Xab| 55.19 * 55.05 * |Xac| 17.93 17.97 |Xbc| 14.47 14.49   RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 38.60 38.50 Xyy 41.18 41.26 Xzz - 79.79 - 79.76 ETA 0.0323 0.0346 Øz,CCl 1.52 1.49
	* The algebraic sign of the product XabXacXbc is negative.
	Table 2.  35Cl(4) nqcc's in gauche 35Cl2FC-CF235Cl (MHz).  Calculation was made on the ~re structures with (1) MP2/6-311+G(d,p) and (2) MP2/6-311+G(2d,p) interatomic angles.     Calc (1) Calc (2) Expt     Xaa 39.34 39.15 Xbb - 61.18 - 60.92 Xcc 21.84 21.77 |Xab| 11.96 * 12.97 * |Xac|   3.85   4.23 |Xbc| 41.14 41.11   RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 38.35 38.29 Xyy 41.09 41.15 Xzz - 79.44 - 79.44 ETA 0.0344 0.0359 Øz,CCl 1.30 1.23
	* The algebraic sign of the product XabXacXbc is negative.
	Table 3.  35Cl(5) nqcc's in gauche 35Cl2FC-CF235Cl (MHz).  Calculation was made on the ~re structures with (1) MP2/6-311+G(d,p) and (2) MP2/6-311+G(2d,p) interatomic angles.     Calc (1) Calc (2) Expt     Xaa - 42.44 - 41.94 Xbb 10.25   9.95 Xcc 32.18 31.99 |Xab| 47.96 * 48.01 * |Xac| 22.42 22.73 |Xbc| 14.05 14.36   RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 37.94 37.92 Xyy 39.26 39.27 Xzz - 77.20 - 77.18 ETA 0.0170 0.0175 Øz,CCl 1.91 1.86
	* The algebraic sign of the product XabXacXbc is negative.
	Table 4. 1,1,2-Trichlorotrifluoroethane.  Rotational constants (MHz), ~ re with (1) MP2/6-311+G(d,p) and (2) MP2/6-311+G(2d,p) interatomic angles.   ~ re (1) ~ re (2)   Expt A 1602.3 1604.8 B 1116.8 1115.2 C   911.7   912.4
	K.LeBris, K.Strong, S.M.L.Melo, and J.C.Ng, J.Mol.Spectrosc. 243,142(2007).
	ClH2C-CH3		ClH2C-CHF2		ClF2C-CH3		ClF2C-CHF2
	ClH2C-CH2F		ClH2C-CF3		ClF2C-CH2F		ClF2C-CF3
	ClFHC-CF3		Cl3C-CH3		Cl3C-CF3		CH3-CHCl2
	ClFHC-CH3		gauche-ClH2C-CH2Cl
	Table of Contents
	Molecules/Chlorine
						gCFCl2CF2Cl.html
						Last Modified 4 March 2009