CHF2-CF2Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in 1-Chloro-1,1,2,2-Tetrafluoroethane
	Calculations of the chlorine nqcc tensors in trans and gauche conformers of 1-chloro-1,1,2,2-tetrafluoroethane 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.  (See also 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 = 0				gauche  E = 1.36 kJ/mole
	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-CF2Cl (MHz).       ropt ~re Expt.     Xaa 16.12 15.58 Xbb - 54.58 - 53.84 Xcc 38.46 38.26 |Xab| 45.04 45.05   RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 38.03 37.74 Xyy 38.46 38.26 Xzz - 76.49 - 76.00 ETA 0.006 0.007 Øz,a 64.06 63.80 Øa,CCl 65.30 65.12 Øz,CCl   1.23   1.32
	Table 2.  37Cl nqcc's in trans conformer of CHF2-CF2Cl (MHz).         ropt   ~re Expt.     Xaa 10.22   9.80 Xbb - 40.53 - 39.95 Xcc 30.31 30.15 |Xab| 37.32 37.29   RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 3.  35Cl nqcc's in gauche conformer of CHF2-CF2Cl (MHz).         ropt   ~re Expt.     Xaa - 40.60 - 40.42 Xbb   6.39   6.40 Xcc 34.20 34.02 Xab 49.63 49.28 Xac 14.57 14.40 Xbc - 9.94 - 9.84   RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 36.72 36.48 Xyy 38.14 37.90 Xzz - 74.86 - 74.38 ETA 0.019 0.019 Øz,CCl  0.90   0.96
	Table 4.  37Cl nqcc's in gauche conformer of CHF2-CF2Cl (MHz).         ropt   ~re Expt.     Xaa - 33.43 - 33.28 Xbb   6.32   6.32 Xcc 27.10 26.96 Xab 38.52 38.25 Xac 11.23 11.11 Xbc - 7.41 - 7.33   RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 3.  CHF2-CF2Cl.  Selected structure parameters (Å and degrees).  Complete structures are given here in Z-matrix format.   CS trans   ropt    ~re   C(2)Cl 1.7495 1.7464 C(2)F(4,5) 1.3430 1.3368 C(2)C(3) 1.5327 1.5302 C(3)F(6,7) 1.3469 1.3407 C(3)C(2)Cl 112.32 112.32 C(3)C(2)F(4,5) 108.23 108.23 FC(2)F 107.87 107.87 F(4,5)C(2)Cl 110.03 110.03     C1 gauche   ropt    ~re C(2)Cl 1.7584 1.7551 C(2)F(4) 1.3421 1.3360 C(2)F(5) 1.3357 1.3297 C(3)C(2)Cl 110.13 110.13 C(3)C(2)F(4) 108.46 108.46 C(3)C(2)F(5) 110.38 110.38 FC(2)F 108.33 108.33 F(4)C(2)Cl 109.48 109.48 F(5)C(2)Cl 110.02 110.02
	Table 4.  trans CHF2-CF235Cl.  Rotational Constants (MHz) and Dipole Moments (D).   ropt    ~re Expt. A 2607.50 2626.53 B 1870.13 1881.60 C 1784.64 1793.45   |mua| 0.46 0.46 |mub| 0.90 0.90 |muc| 0.00 0.00 mutot 1.01 1.02
	Table 5.  gauche CHF2-CF235Cl.  Equilibrium Rotational Constants (MHz) and Dipole Moments (D).   ropt    ~re Expt. A 3042.10 3065.09 B 1850.64 1860.58 C 1495.80 1504.27   |mua| 0.46 0.44 |mub| 0.52 0.51 |muc| 1.49 1.46 mutot 1.64 1.61
	CHF2-CHFCl		CH2F-CF2Cl		CHF2-CH2Cl		CF3-CF2Cl
	Calculation of Nuclear Quadrupole Coupling Constants on Approximate Equilibrium Structures: Ethanes
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	Molecules/Chlorine
						CHF2CF2Cl.html
						Last Modified 22 Dec 2009