CF3-CHFBr
		Bromine
	Nuclear Quadrupole Coupling Constants
	in 2-Bromo-1,1,1,2-Tetrafluoroethane
	Bromine nqcc's in 2-bromo-1,1,1,2-tetrafluoroethane were determined by Isert, et al. [1].  Calculation of the nqcc's was made here on optimized molecular structures at MP2/6-311+G(3df,3pd) and  MP2/aug-cc-pVTZ levels of theory.  These calculated nqcc's are compared with the experimental values 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.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.  RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,3p) model for calculation of the bromine nqcc's.
	Table 1.  79Br nqcc's in CF3CHFBr (MHz).  Calculation was made on (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ optimized structures.     Calc. (1) Calc. (2) Expt. [1]     Xaa 405.52 400.71 399.223(3) Xbb - 157.18 - 153.28 - 154.542(2) Xcc - 248.34 - 247.43 - 244.682(2) Xab * - 305.93 - 308.45 - 305.54(3) Xac * 216.39 217.05 - 218.56(5) Xbc * - 84.13 - 85.29   85.97(3)   RMS 4.47 (1.68 %) 1.95 (0.73 %) RSD 1.58 (0.39 %) 1.58 (0.39 %)   Xxx - 287.63 - 286.68 - 286.11(3) Xyy - 315.39 - 315.49 - 313.77(4) Xzz 603.02 602.17 599.88(3) ETA 0.0460 0.0478 0.04611(8) Øz,CBr 1.43 1.38
	* The algebraic signs of the individual off-diagonal components are irrelevant.  The product XabXacXbc matters and is positive for both calculated and experimental.
	Table 2.  81Br nqcc's in CF3CHFBr (MHz).  Calculation was made on (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ optimized structures.     Calc. (1) Calc. (2) Expt. [1]     Xaa 339.75 335.75 334.477(3) Xbb - 132.26 - 129.02 - 130.067(2) Xcc - 207.50 - 206.73 - 204.411(2) Xab * - 254.74 - 256.84 - 254.35(2) Xac * 180.90 181.45 - 182.72(3) Xbc * - 69.95 - 70.91   71.43(3)   RMS 3.75 (1.68 %) 1.65 (0.74 %) RSD 1.38 (0.40 %) 1.38 (0.40 %)
	* The algebraic signs of the individual off-diagonal components are irrelevant.  The product XabXacXbc matters and is positive for both calculated and experimental.
	Table 3.  CF3CHFBr Structure Parameters (Å and degrees).  (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ optimized structures.  Br  C,1,B1  C,2,B2,1,A1  H,2,B3,1,A2,3,D1,0  F,2,B4,1,A3,3,D2,0  F,3,B5,2,A4,1,D3,0  F,3,B6,2,A5,1,D4,0  F,3,B7,2,A6,1,D5,0      Structure (1)    Structure (2)  B1=1.91524675  B2=1.52782494  B3=1.08629076  B4=1.35453673  B5=1.33084919  B6=1.32490608  B7=1.3343232  A1=111.0781845  A2=108.1760993  A3=110.46539304  A4=110.23712118  A5=112.07373307  A6=108.72118469  D1=-119.95465226  D2=119.8438868  D3=-61.37999784  D4=60.35491092  D5=-179.87197098  B1=1.90823437  B2=1.52711564  B3=1.08675369  B4=1.35841883  B5=1.33507736  B6=1.32894201  B7=1.33875211  A1=110.74941827  A2=108.18554230  A3=110.44597470  A4=110.21989739  A5=112.20755872  A6=108.91531368  D1=-119.83188564  D2=119.96104263  D3=-61.62671383  D4=60.02688655  D5=179.89958396
	Table 4.  CF3CHFBr Rotational Constants (MHz), Parent. Calc (1) MP2/6-311+G(3df,3pd) and Calc (2) MP2/aug-cc-pVTZ optimized structures. Calc (1) Calc (2)   Expt. [1] A  3075.  3058. 3063.0485(1) B  1168.  1174. 1163.59326(6) C  1004.  1008. 1000.20122(5)
	[1] J.E.Isert, F.E.Marshall, and G.S.Grubbs, Abstract WI09, 74th ISMS, Champaign-Urbana, Illinois, 2019.
	CH3Br		CH3CH2Br		CHBrF2		CH2BrF
	CH2Br2		HCCBr		BrCN		CF3Br
	CH3-CHFCl		CH2BrCl		CH3CHFBr		CF3-CF2Br
	Table of Contents
	Molecules/Bromine
						CF3CHFBr.html
						Last Modified 29 Aug 2019