CHFCl2
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Dichlorofluoromethane
	Chlorine nqcc's in dichlorofluoromethane have been determined by Alonso et al. [1,2], who also derived an "ro-like" structure [1], in which the CH bond length and FCH angle are assumed parameters.  Calculation was made here of the chlorine nqcc's on this molecular structure, and on an ropt structure given by CCSD(T)_AE/wCVQZ optimization [3].  Calculated and experimental nqcc's are compared in Tables 1 - 3.  Structure parameters are given in Table 4, atomic coordinates in Table 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.  Øz,CCl (degrees) is the angle between the principal z-axis of the nqcc tensor and the CCl bond axis.  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 chlorine efg's/nqcc's.
	Table 1.  35Cl nqcc's in CHF35Cl2 (MHz).  Calculation was made (1) on the ro-like structure [1], and (2) on the ropt = CCSD(T)_AE/wCVQZ optimization structure [3].     Calc. (1) Calc. (2) Expt. [2]     Xaa - 40.97 - 41.35 - 40.8921(19) Xbb 10.85 11.42 11.4127(30) Xcc 30.11 29.92 29.4794(30) Xab ± 45.57 ± 45.05 ± 44.63(43) Xac ± 25.73 ± 26.05 ± 26.18(96) Xbc - 13.83 - 13.74 - 13.63(51)   RMS 0.49 (1.8 %) 0.37 (1.3 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 36.74 36.61 36.19(92) Xyy 38.80 38.79 38.6(12) Xzz - 75.54 - 75.40 - 74.81(91) ETA 0.027 0.029 Øz,CCl 1.09 1.15
	Table 2.  Chlorine nqcc's in CHF35Cl37Cl (MHz).  Calculation was made (1) on the ro-like structure [1], and (2) on the ropt = CCSD(T)_AE/wCVQZ optimization structure [3].     35Cl Calc. (1) Calc. (2) Expt. [2]     Xaa - 39.36 - 39.75 - 39.3009(67) Xbb   9.27   9.86   9.849(15) Xcc 30.08 29.89 29.452(15) Xab - 46.43 - 45.93 Xac - 25.52 - 25.85 Xbc - 14.29 - 14.21   RMS 0.49 (1.9 %) 0.36 (1.4 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)   37Cl Calc. (1) Calc. (2) Expt. [2]   Xaa - 33.56 - 33.82 - 33.4548(78) Xbb   9.77 10.18 10.165(15) Xcc 23.79 23.64 23.290(15) Xab 35.97 34.81 Xac 18.99 20.62 Xbc - 10.53 - 10.43   RMS 0.37 (1.7 %) 0.29 (1.3 %) RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 3.  37Cl nqcc's in CHF37Cl2 (MHz).  Calculation was made (1) on the ro-like structure [1], and (2) on the ropt = CCSD(T)_AE/wCVQZ optimization structure [3].     Calc. (1) Calc. (2) Expt. [2]     Xaa - 32.29 - 32.59 - 32.2262(20) Xbb   8.52   8.97   8.9588(33) Xcc 23.77 23.62 23.2674(33) Xab ± 35.95 ± 35.55 ± 35.36(41) Xac ± 20.22 ± 20.47 ± 19.3(12) Xbc - 10.87 - 10.81 - 10.51(70)   RMS 0.39 (1.8 %) 0.29 (1.4 %) RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 4.  Dichlorofluoromethane.  Structure parameters (Å and degrees).      ro-like [1] ropt [3] CCl 1.764(2) 1.7571 CF 1.335(5) 1.3436 CH 1.09 (ass.) 1.0826 HCF 110.0 (ass.) 109.587 FCCl 109.6(2) 109.342 ClCCl 111.0(2) 111.416
	Table 5.   CHF35Cl2.  Atomic coordinates, ro-like (top row) and ropt (bottom row) structures.     a (Å)   b (Å)   c (Å) Cl ± 1.4538 - 0.5019 - 0.0533 ± 1.4517 - 0.5000 - 0.0539 F 0.0 1.5840 - 0.1497 0.0 1.5833 - 0.1485 C 0.0 0.3773 0.4213 0.0 0.3674 0.4232 H 0.0 0.4784 1.5066 0.0 0.4730 1.5001
	[1] A.deLuis, J.C.López, A.Guarnieri, and J.L.Alonso, J.Mol.Struct. 413-414,249(1997).
	[2] J.C.López, A.deLuis, S.Blanco, A.Lessari, and J.L.Alonso, J.Mol.Struct. 612,287(2002).
	[3] N.Vogt, J.Demaison, and H.D.Rudolph, Mol.Phys. 112,2873(2014).
	D.B.McLay, Can.J.Phys. 42,720(1964):  For CHF35Cl2 species; Xaa = -41.0(2) MHz, Xbb = 11.37(13) MHz, and Xcc = 29.62(13) MHz.
	CH3Cl		CH2Cl2		CHCl3		CH2FCl
	CF3Cl		CF2Cl2		CFCl3		CHF2Cl
	Calculation of Cl Nuclear Quadrupole Coupling Constants on Approximate Equilibrium Structures of Cl,F-Methanes: Gaussian.
	Calculation of Cl Nuclear Quadrupole Coupling Constants on Approximate Equilibrium Structures of Cl,F-Methanes: GAMESS.
	Table of Contents
	Molecules/Chlorine
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						Last Modified 5 July 2014