CF3-CHBrCl
		Chlorine and Bromine
	Nuclear Quadrupole Coupling Constants
	in 1-Bromo-1-Chloro-2,2,2-Trifluoroethane
	Calculation was made of the chlorine and bromine nqcc tensors in 1-bromo-1-chloro-2,2,2-trifluoroethane (halothane) on  molecular structures given by MP2/aug-cc-pVTZ(G03) optimization with ~re bond lengths for C-C, CF, and CCl, with and without ~re bond length for CBr.  Calculated nqcc tensors are given in Tables 1 and 8.  Structure parameters are given in Table 9, atomic a,b,c coordinates in Table 10, and rotational constants in Table 11.
	In Tables 1 - 8, 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 and Øz,CBr (degrees) are angles between the z-principal axis and the CX bond axis.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the calibration residual standard deviation of the models for calculation of the chlorine and bromine nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's (uncertainties in the structure optimizations notwithstanding).
	Table 1.  35Cl nqcc's in CF3-CH79BrCl (MHz).  Calculation was made (1) on the MP2/aug-cc-pVTZ optimized structure with ~re bond lengths for C-C, CF, Cl, and CBr; and (2) on this same structure with ~re bond lengths for C-C, CF, and Cl (CBr bond length is the optimized value).     Calc. (1) Calc. (2) Expt.     Xaa 35.44 35.65 Xbb - 65.79 - 65.93 Xcc 30.35 30.28 Xab 19.93 19.51 Xac   6.16   6.09 Xbc - 34.38 - 34.39   RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 41.40 41.32 Xyy 39.17 39.23 Xzz - 80.57 - 80.56 ETA - 0.0277 - 0.0259 Øz,CCl 0.65 0.61
	Table 2.  35Cl nqcc's in CF3-CH81BrCl (MHz).  Calculation was made (1) on the MP2/aug-cc-pVTZ optimized structure with ~re bond lengths for C-C, CF, Cl, and CBr; and (2) on this same structure with ~re bond lengths for C-C, CF, and Cl (CBr bond length is the optimized value).     Calc. (1) Calc. (2) Expt.     Xaa 35.25 35.46 Xbb - 65.60 - 65.74 Xcc 30.35 30.28 Xab 20.40 20.00 Xac   6.32   6.26 Xbc - 34.36 - 34.36   RSD 0.49 (1.1 %) 0.49 (1.1 %)
	Table 3.  37Cl nqcc's in CF3-CH79BrCl (MHz).  Calculation was made (1) on the MP2/aug-cc-pVTZ optimized structure with ~re bond lengths for C-C, CF, Cl, and CBr; and (2) on this same structure with ~re bond lengths for C-C, CF, and Cl (CBr bond length is the optimized value).     Calc. (1) Calc. (2) Expt.     Xaa 27.55 27.72 Xbb - 51.48 - 51.60 Xcc 23.93 23.88 Xab 16.65 16.32 Xac   5.17   5.11 Xbc - 27.02 - 27.02   RSD 0.44 (1.1 %) 0.44 (1.1 %)   Xxx 32.63 32.57 Xyy 30.87 30.92 Xzz - 63.50 - 63.49 ETA - 0.0277 - 0.0259 Øz,CCl 0.65 0.61
	Table 4.  37Cl nqcc's in CF3-CH81BrCl (MHz).  Calculation was made (1) on the MP2/aug-cc-pVTZ optimized structure with ~re bond lengths for C-C, CF, Cl, and CBr; and (2) on this same structure with ~re bond lengths for C-C, CF, and Cl (CBr bond length is the optimized value).     Calc. (1) Calc. (2) Expt.     Xaa 27.38 27.55 Xbb - 51.31 - 51.44 Xcc 23.93 23.88 Xab 17.04 16.72 Xac   5.31   5.25 Xbc - 27.00 - 27.00   RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 5.  79Br nqcc's in CF3-CHBr35Cl (MHz).  Calculation was made (1) on the MP2/aug-cc-pVTZ optimized structure with ~re bond lengths for C-C, CF, Cl, and CBr; and (2) on this same structure with ~re bond lengths for C-C, CF, and Cl (CBr bond length is the optimized value).     Calc. (1) Calc. (2) Expt.     Xaa 467.55 463.38 Xbb - 215.80 - 212.93 Xcc - 251.75 - 250.45 Xab - 277.12 - 278.01 Xac 237.33 236.62 Xbc - 83.17 - 83.71   RSD 1.58 (0.39 %) 1.58 (0.39 %)   Xxx - 323.00 - 321.76 Xyy - 313.97 - 312.44 Xzz 636.96 634.20 ETA - 0.0142 - 0.0147 Øz,CBr 0.75 0.75
	Table 6.  79Br nqcc's in CF3-CHBr37Cl (MHz).  Calculation was made (1) on the MP2/aug-cc-pVTZ optimized structure with ~re bond lengths for C-C, CF, Cl, and CBr; and (2) on this same structure with ~re bond lengths for C-C, CF, and Cl (CBr bond length is the optimized value).     Calc. (1) Calc. (2) Expt.     Xaa 474.00 469.80 Xbb - 222.31 - 219.41 Xcc - 251.70 - 250.40 Xab - 268.89 - 269.94 Xac 238.38 237.66 Xbc - 80.37 - 80.94   RSD 1.58 (0.39 %) 1.58 (0.39 %)
	Table 7.  81Br nqcc's in CF3-CHBr35Cl (MHz).  Calculation was made (1) on the MP2/aug-cc-pVTZ optimized structure with ~re bond lengths for C-C, CF, Cl, and CBr; and (2) on this same structure with ~re bond lengths for C-C, CF, and Cl (CBr bond length is the optimized value).     Calc. (1) Calc. (2) Expt.     Xaa 392.81 389.37 Xbb - 182.46 - 180.11 Xcc - 210.34 - 209.26 Xab - 228.83 - 229.56 Xac 198.58 197.99 Xbc - 68.54 - 68.98   RSD 1.38 (0.40 %) 1.38 (0.40 %)   Xxx - 269.85 - 268.82 Xyy - 262.31 - 261.04 Xzz 532.16 529.86 ETA - 0.0142 - 0.0147 Øz,CBr 0.75 0.75
	Table 8.  81Br nqcc's in CF3-CHBr37Cl (MHz).  Calculation was made (1) on the MP2/aug-cc-pVTZ optimized structure with ~re bond lengths for C-C, CF, Cl, and CBr; and (2) on this same structure with ~re bond lengths for C-C, CF, and Cl (CBr bond length is the optimized value).     Calc. (1) Calc. (2) Expt.     Xaa 398.25 394.80 Xbb - 187.95 - 185.58 Xcc - 210.30 - 209.22 Xab - 221.75 - 222.60 Xac 199.46 198.88 Xbc - 66.14 - 66.61   RSD 1.38 (0.40 %) 1.38 (0.40 %)
	Table 9.  CF3-CHBrCl  Selected structure parameters (Å and degrees).   MP2/aug-cc-pVTZ optimized structure with ~re bond lengths for C-C, CF, Cl, and CBr.  Complete structures are given here in Z-matrix format.   C-C 1.5246 CBr(4) 1.9220 CCl(1) 1.7547 CH 1.0850 CCBr 110.04 CCCl 109.95 CCH 108.25 HCBr 107.58 HCCl 108.70 BrCCl 112.20
	Table 10.  CF3-CHBrCl  Normal species rotational constants (MHz).  Calc. (1) MP2/aug-cc-pVTZ optimized structure with ~re bond lengths for C-C, CF, Cl, and CBr; and (2) this same structure with ~re bond lengths for C-C, CF, and Cl (CBr bond length is the optimized value).   Calc. (1) Calc. (2)     Expt. A 1886.19 1886.99 B 1167.14 1172.14 C   832.15   834.85
	CH3CH2Cl		CH2BrCl		CHBrClF		CH3CHBrF
	CH3CH2Br		CF2BrCl		g-CH2BrCH2F		CH3CHClF
	Calculation of Cl and N nqcc's on Approximate Equilibrium Molecular Structures
	Table of Contents
	Molecules/Chlorine
	Molecules/Bromine
						CF3CHBrCl.html
						Last Modified 9 Oct 2009