CH2BrF
		Bromine
	Nuclear Quadrupole Coupling Constants
		in Bromofluoromethane
	Calculation of the bromine nqcc's in bromofluoromethane was made on best estimate re structures derived ab initio by Cazzoli et al. [1], and by Puzzarini et al. [2].  Calculated and experimental [2 - 4] nqcc's are compared in Tables 1 - 8.  Structure parameters are given in Table 9.
	Comparison of these calculated nqcc's with the experimental results of Cazzoli et al. (2008) [5] is made here.
	In Tables 1 - 8, subscripts a,b,c refer to the principal axes of the inertia tensor; subscripts x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the c-axis.  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 (percentage of average of absolute experimental nqcc's).  RSD is the residual standard deviation of calibration of the B1LYP/TZV(3df,3p) model for calculation of the nqcc's, which may be taken as estimate of the uncertainty in the calculated nqcc's.
	Table 1.  79Br nqcc's in CH2BrF (MHz).  Calculation was made on the re structure of Cazzoli et al. [1], and on the re structure of Puzzarini et al. [2].     Calc. [1] Calc. [2] Expt. [3]     Xaa 444.32 443.17 443.531(24) Xbb - 146.35 - 145.75 - 144.980(34) Xcc - 297.97 - 297.42 - 298.551(34) |Xab| 276.67 276.39 278.63(54)   RMS 0.97 (0.33 %) 0.82 (0.28 %) RSD 1.58 (0.39 %) 1.58 (0.39 %)   Xxx - 255.70 - 255.14 - 255.97(38) Xyy - 297.97 - 297.42 - 298.551(34) Xzz 553.67 552.56 554.52(38) ETA 0.0763 0.0765 0.07679(17) Øz,a 21.56 21.59 21.7188(49) Øa,CBr 21.13 21.13 Øz,CBr   0.44   0.46
	Table 2.  81Br nqcc's in CH2BrF (MHz).  Calculation was made on the re structure of Cazzoli et al. [1], and on the re structure of Puzzarini et al. [2].     Calc. [1] Calc. [2] Expt. [4]     Xaa 371.43 370.47 370.724(28) Xbb - 122.48 - 121.99 - 121.319(39) Xcc - 248.94 - 248.49 - 249.405(39) |Xab| 230.92 230.68 232.44(13)   RMS 0.83 (0.34 %) 0.67 (0.27 %) RSD 1.38 (0.40 %) 1.38 (0.40 %)     Xxx - 213.63 - 213.16 - 213.757(91) Xyy - 248.94 - 248.49 - 249.405(39) Xzz 462.58 461.65 463.162(91) ETA 0.0763 0.0765 0.07697(13) Øz,a 21.54 21.57 21.6870(12) Øa,CBr 21.10 21.11 Øz,CBr   0.44   0.46
	Table 3.  79Br nqcc's in CDHBrF (MHz).  Calculation was made on the re structure of Cazzoli et al. [1], and on the re structure of Puzzarini et al. [2].     Calc. [1] Calc. [2] Expt. [2]     Xaa 451.19 450.03 450.327(43) Xbb - Xcc 140.24 140.29 141.72(11) Xbb - 155.48 - 154.87 - 154.30 * Xcc - 295.71 - 295.16 - 296.02 * |Xab| ** 266.79 266.53 269.12(50) |Xac|   35.60   35.58 |Xbc|   17.86   17.88   RMS 0.86 (0.29 %) 0.62 (0.21 %) RSD 1.58 (0.39 %) 1.58 (0.39 %)
	* Derived here from the experimental Xaa and Xbb - Xcc.
	** The product XaaXbbXcc is positive.
	Table 4.  81Br nqcc's in CDHBrF (MHz).  Calculation was made on the re structure of Cazzoli et al. [1], and on the re structure of Puzzarini et al. [2].     Calc. [1] Calc. [2] Expt. [2]     Xaa 377.18 376.21 376.327(22) Xbb - Xcc 116.94 116.99 118.284(32) Xbb - 130.12 - 129.61 - 129.022 * Xcc - 247.06 - 246.60 - 247.306 * |Xab| ** 222.65 222.43 224.68(33) |Xac|   29.73   29.71 |Xbc|   14.90   14.91   RMS 0.81 (0.32 %) 0.54 (0.21 %) RSD 1.38 (0.40 %) 1.38 (0.40 %)
	* Derived here from the experimental Xaa and Xbb - Xcc.
	** The product XaaXbbXcc is positive.
	Table 5.  79Br nqcc's in CD2BrF (MHz).  Calculation was made on the re structure of Cazzoli et al. [1], and on the re structure of Puzzarini et al. [2].     Calc. [1] Calc. [2] Expt. [2]     Xaa 457.77 456.61 456.588(54) Xbb - Xcc 138.17 138.24 138.98(14) Xbb - 159.80 - 159.18 158.80 * Xcc - 297.97 - 297.42 297.78 * |Xab| 261.58 261.34 262.24(24)   RMS 0.90 (0.30 %) 0.30 (0.10 %) RSD 1.58 (0.39 %) 1.58 (0.39 %)
	* Derived here from the experimental Xaa and Xbb - Xcc.
	Table 6.  81Br nqcc's in CD2BrF (MHz).  Calculation was made on the re structure of Cazzoli et al. [1], and on the re structure of Puzzarini et al. [2].     Calc. [1] Calc. [2] Expt. [2]     Xaa 382.68 381.71 381.586(51) Xbb - Xcc 115.21 115.26 116.312(56) Xbb - 133.74 - 133.22 - 132.637 * Xcc - 248.94 - 248.49 - 248.949 * |Xab| 218.27 218.07 218.53(41)   RMS 0.90 (0.35 %) 0.44 (0.17 %) RSD 1.38 (0.40 %) 1.38 (0.40 %)
	* Derived here from the experimental Xaa and Xbb - Xcc.
	Table 7.  79Br nqcc's in 13CH2BrF (MHz).  Calculation was made on the re structure of Cazzoli et al. [1], and on the re structure of Puzzarini et al. [2].     Calc. [1] Calc. [2] Expt. [2]     Xaa 447.58 446.44 446.77(7) Xbb - Xcc 148.35 148.40 150.52(18) Xbb - 149.62 - 149.02 - 148.12 * Xcc - 297.97 - 297.42 - 298.64 * |Xab| 273.14 272.86 277.2(11)   RMS 1.06 (0.35 %) 0.89 (0.30 %) RSD 1.58 (0.39 %) 1.58 (0.39 %)
	* Derived here from the experimental Xaa and Xbb - Xcc.
	Table 8.  81Br nqcc's in 13CH2BrF (MHz).  Calculation was made on the re structure of Cazzoli et al. [1], and on the re structure of Puzzarini et al. [2].     Calc. [1] Calc. [2] Expt. [2]     Xaa 374.17 373.21 373.44(9) Xbb - Xcc 123.72 123.76 125.18(22) Xbb 125.22 - 124.72 - 124.13 * Xcc 248.94 - 248.49 - 249.31 * |Xab| 227.96 227.73 230.1(10)   RMS 0.77 (0.32 %) 0.60 (0.24 %) RSD 1.38 (0.40 %) 1.38 (0.40 %)
	* Derived here from the experimental Xaa and Xbb - Xcc.
	Table 9.  Bromofluoromethane.  Structure parameters, best estimate re [1,2] (Å and degrees).    re [1]  re [2] CF 1.3592 1.3578 CBr 1.9275 1.9256 CH 1.0840 1.0833 FCBr 110.17 110.14 HCF 109.48 109.51 HCBr 107.32 107.27 HCH 113.03 113.09
	[1] G.Cazzoli, C.Puzzarini, A.Baldacci, and A.Baldan, J.Mol.Spectrosc. 241,112(2007).
	[2] C.Puzzarini, G.Cazzoli, A.Baldacci, A.Baldan, C.Michauk, and J.Gauss, J.Chem.Phys. 127,164302(2007).
	[3] A.Baldacci, P.Stoppa, A.Pietropolli Charmet, S.Giorgianni, G.Cazzoli, C.Puzzarini, and R. Wugt Larson, J.Phys.Chem. A, 111,7090(2007).
	[4] A.Baldacci, P.Stoppa, A.Pietropolli Charmet, S.Giorgianni, G.Cazzoli, L.Cludi, C.Puzzarini, and R. Wugt Larson, J.Mol.Spectrosc. 246,126(2007).
	[5] G.Cazzoli, C.Puzzarini, S.Stopkowicz, and J.Gauss, Mol.Phys. 106,1181(2008).
	BrClCF2		CH3Cl		CH3Br		CF2Cl2
	BrClCH2		CF3Cl		CF3Br		CH2Cl2
	CH2FCl		CHF2Cl		CH2Br2
	Table of Contents
	Molecules/Bromine
						CBrFH2.html
						Last Modified 14 Nov 2007