CHF2-CH2Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in 1-Chloro-2,2-Difluoroethane
	Calculations of the chlorine nqcc tensors in trans and gauche conformers of 1-chloro-2,2-difluoroethane shown below were made on molecular structures given by MP2/aug-cc-pVTZ optimization (ropt), and on same but with ~re CCl, C-C, and CF bond lengths.  (Also, see Calculation of Nuclear Quadrupole Coupling Constants on Approximate Equilibrium Structures: Ethanes.)  Relative energies shown below are energies calculated at the B1LYP/TZV(3df,2p) level of theory.
		trans  E = 5.3 kJ/mole				gauche  E = 0
	Calculated nqcc tensors are given in Tables 1 - 4.  Structure parameters are given in Table 5.  Rotational constants and dipole moments (given by B1LYP/TZV(3df,2p) calculation) are given in Tables 6 and 7.
	In Tables 1 - 4, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  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.
	Table 1.  35Cl nqcc's in trans conformer of CHF2-CH2Cl (MHz).       ropt ~re Expt.     Xaa - 19.85 - 19.87 Xbb 39.94 39.83 Xcc - 20.09 - 19.96 |Xac| 57.67 57.49   RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 37.70 37.58 Xyy 39.94 39.83 Xzz - 77.64 - 77.41 ETA 0.029 0.029 Øz,a 45.06 45.02 Øa,CCl 45.74 45.71 Øz,CCl   0.68   0.68
	Table 2.  37Cl nqcc's in trans conformer of CHF2-CH2Cl (MHz).         ropt   ~re Expt. [1]     Xaa - 16.16 - 16.17 Xbb 31.48 31.39 Xcc - 15.32 - 15.22 |Xac| 45.45 45.31   RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 3.  35Cl nqcc's in gauche conformer of CHF2-CH2Cl (MHz).         ropt   ~re Expt.     Xaa - 49.64 - 49.37 Xbb 19.56 19.39 Xcc 30.08 29.98 Xab 40.86 40.82 Xac - 25.01 - 24.97 Xbc 13.13 13.13   RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 36.62 36.53 Xyy 39.46 39.33 Xzz - 76.08 75.86 ETA 0.037 0.037 Øz,CCl   0.20   0.21
	Table 4.  37Cl nqcc's in gauche conformer of CHF2-CH2Cl (MHz).         ropt   ~re Expt.     Xaa - 39.18 - 38.97 Xbb 15.42 15.29 Xcc 23.76 23.68 Xab 32.20 32.17 Xac - 19.64 - 19.60 Xbc 23.76 23.68   RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 3.  CHF2-CH2Cl.  Selected structure parameters (Å and degrees).  Complete structures are given here in Z-matrix format.   CS trans   ropt    ~re   C(2)Cl 1.7702 1.7670 C(2)H(4,5) 1.0868 1.0868 C(2)C(3) 1.5076 1.5062 C(3)F(6,7) 1.3582 1.3518 C(3)C(2)Cl 111.82 111.82 C(3)C(2)H(4,5) 109.11 109.11 HC(2)H 109.95 109.95 H(4,5)C(2)Cl 108.42 108.42     C1 gauche   ropt    ~re C(2)Cl 1.7733 1.7700 C(2)H(4) 1.0856 1.0856 C(2)H(5) 1.0863 1.0863 C(3)C(2)Cl 110.01 110.01 C(3)C(2)H(4) 109.55 109.55 C(3)C(2)H(5) 109.44 109.44 HC(2)H 110.50 110.50 H(4)C(2)Cl 108.43 108.43 H(5)C(2)Cl 108.88 108.88
	Table 4.  trans CHF2-CH235Cl.  Rotational Constants (MHz) and Dipole Moments (D).   ropt    ~re Expt. A 6707.81 6759.27 B 2616.86 2625.58 C 2379.65 2390.11   |mua| 0.44 0.45 |mub| 0.00 0.00 |muc| 2.99 2.96 mutot 3.02 2.99
	Table 5.  gauche CHF2-CH235Cl.  Equilibrium Rotational Constants (MHz) and Dipole Moments (D).   ropt    ~re Expt. A 9000.31 9064.80 B 2195.10 2204.55 C 1866.37 1875.70   |mua| 0.30 0.28 |mub| 1.43 1.42 |muc| 0.32 0.32 mutot 1.50 1.48
	CHF2-CHFCl		CH2F-CF2Cl		CHF2-CF2Cl		CF3-CF2Cl
	Calculation of Nuclear Quadrupole Coupling Constants on Approximate Equilibrium Structures: Ethanes
	Table of Contents
	Molecules/Chlorine
						CHF2CH2Cl.html
						Last Modified 20 Dec 2009