CHF2Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Chlorodifluoromethane
	Calculation of the chlorine nqcc's in chlorodifluoromethane was made on the substitution and average molecular structures of Cramb et al. [1], and on ropt = CCSD(T)_AE/wCVQZ and reSE molecular structures of Vogt et al. [2].  These results are compared with the experimental nqcc's of Blanco et al. [3] for 35Cl and Cramb et al. for 37Cl in Tables 1 and 2.  Structure parameters are shown in Table 3.  Earlier investigations of the nqcc's and molecular structure were made by McLay and Mann [4] and Beeson, Weatherly, and Williams [5].
	In Tables 1 - 3, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.
	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 for the B1LYP/TZV(3df,2p) model for calculation of the chlorine efg's/nqcc's.
	Table 1.  35Cl nqcc's in CHF2Cl (MHz).  Calculation was made on the rs and rz molecular structures of Cramb et al. [1].     Calc /rs Calc /rz Expt. [3]     Xaa - 65.91 - 66.50 - 65.0239(65) Xbb 35.56 35.57 35.467(14) Xcc 30.34 30.93 29.566(14) |Xac| 26.37 26.21 24.(5)   RMS 0.68 (1.6 %) 1.16 (2.7 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)
	Table 2.  35Cl nqcc's in CHF2Cl (MHz).  Calculation was made on the ropt = CCSD(T)_AE/wCVQZ and reSE molecular structures of Vogt et al. [2].     Calc /ropt Calc /reSE Expt. [3]     Xaa - 65.30 - 65.17 - 65.0239(65) Xbb 35.44 35.46 35.467(14) Xcc 29.86 29.70 29.566(14) |Xac| 26.47 26.77 24.(5)   RMS 0.23 (0.54 %) 0.11 (0.26 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 36.73 36.74 35.3(25) Xyy 35.44 35.46 35.467(14) Xzz - 72.17 - 72.20 - 70.8(25) ETA - 0.018 - 0.018 0.0024(390) Øz,a 14.55 14.72 13.4(25) Øa,CCl 14.25 14.34 Øz,CCl   0.29   0.38
	Table 3.  37Cl nqcc's in CHF2Cl (MHz).  Calculation was made on the rs and rz molecular structures of Cramb et al. [1].     Calc /rs Calc /rz Expt. [1]     Xaa - 51.99 - 52.46 - 51.342(31) Xbb 28.03 28.03 27.920 Xcc 23.96 24.42 23.422 |Xac| 20.70 20.57   RMS 0.49 (1.4 %) 0.87 (2.5 %) RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 4.  37Cl nqcc's in CHF2Cl (MHz).  Calculation was made on the ropt  = CCSD(T)_AE/wCVQZ and reSE molecular structures of Vogt et al. [2].     Calc /ropt Calc /reSE Expt. [1]     Xaa - 51.51 - 51.41 - 51.342(31) Xbb 27.93 27.95 27.920 Xcc 23.58 23.46 23.422 |Xac| 20.78 21.02   RMS 0.13 (0.39 %) 0.04 (0.13 %) RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 4.  CHF2Cl Molecular structure parameters  (Å and degrees).   rs [1] rz [1] ropt [2]   reSE [2] CH 1.098 1.098 1.0843 1.0850(11) CCl 1.742 1.742 1.7577 1.7560(9) CF 1.346 1.354 1.3352 1.3363(5) HCF 109.99 109.97(4) HCCl 110.8 110.7 109.30 109.60(6) ClCF 110.5 111.0 109.68 109.62(4) FCF 107.5 106.7 108.20 108.06(6)
	[1] D.T.Cramb, Y.Bos, H.M.Jemson, M.C.L. Gerry, and C.J.Marsden, J.Mol.Struct. 190,387(1988).  For 35Cl; Xaa = 65.119(18), Xbb = 35.468, and Xcc = 29.650 MHz.
	[2] N.Vogt, J.Demaison, and H.D.Rudolf, Mol.Phys. 112,2873(2014).
	[3] S.Blanco, A.Lesarri, J.C.López, J.L.Alonso, and A.Guarnieri, Z.Naturforsch. 51a,129(1996).
	[4] D.B.McLay and C.R.Mann, Canad.J.Phys. 40,61(1962).
	[5] E.L.Beeson, T.L.Weatherly, and Q.Williams, J.Chem.Phys. 37,2926(1962).
	CH2FCl		CF3Cl		CH3Cl		CH2Cl2
	CF2Cl2		CHCl3		CFCl3		CH2BrCl
	CF2BrCl
	Calculation of Nuclear Quadrupole Coupling Constants on Approximate Equilibrium Structures of Chlorofluoromethanes.
	Table of Contents
	Molecules/Chlorine
						CHF2Cl.html
						Last Modified 27 Sept 2007