CF2ClCN
	Chlorine and Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Chlorodifluoroacetonitrile
	Calculation of the chlorine and nitrogen nqcc tensors in chlorodifluoroacetonitrile was made on a structure given by MP2/aug-cc-pVTZ optimization with approximate equilibrium bond lengths, ~re.   These calculated nqcc tensors are given in Tables 1 - 4.  Structure parameters are given in Table 5, atomic coordinates in Table 6, and rotational constants and dipole moments in Table 7.
	In Tables 1 - 4, 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.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
	RSD is the residual standard deviation of calibration of the model for calculation of the nqcc's.
	Table 1.  35Cl nqcc's in CF2ClCN (MHz).     Calc. Expt.     35Cl Xaa - 27.57 Xbb - 11.19 Xcc 38.76 |Xab| 58.11   RSD 0.49 (1.1 %)   Xxx 39.31 Xyy 38.76 Xzz - 78.06 ETA - 0.0070 Øz,a 40.99 Øa,CN 42.74 Øz,CCl   1.48
	Table 2.  37Cl nqcc's CF2ClCN (MHz).     Calc. Expt.     37Cl Xaa - 24.44 Xbb - 6.10 Xcc 30.55 |Xab| 45.33   RSD 0.44 (1.1 %)
	Table 3.  14N nqcc's in CF235ClCN (MHz).     Calc. Expt.     14N Xaa - 3.194 Xbb 0.753 Xcc 2.441 |Xab| 2.762   RSD 0.030 (1.3 %)   Xxx 2.174 Xyy 2.441 Xzz - 4.615 ETA 0.0578 Øz,a 27.22 Øa,CN 27.49 Øz,CN   0.26
	Table 4.  14N nqcc's in CF237ClCN (MHz).     Calc. Expt.     14N Xaa - 3.026 Xbb 0.585 Xcc 2.441 |Xab| 2.874   RSD 0.030 (1.3 %)
	Table 5.  Chlorofluoroacetonitrile.  Structure parameters, ~ re (Å and degrees).  Z-Matrix   CCl 1.7540 CF 1.3338 CC 1.4730 CN 1.1560 CCCl 110.21 ClCF 109.55 FCF 107.95 CCN 179.83
	Table 6.  Chlorofluoroacetonitrile.  Atomic coordinates, ~ re.  Normal species.   a (Å) b (Å) c (Å) Cl 1.2857 - 0.8516 0.0000 C - 0.0080 0.3328 0.0000 C - 1.3167 - 0.3431 0.0000 N - 2.3422 - 0.8766 0.0000 F 0.0983 1.1100 ± 1.0787
	Table 7.  Chlorofluoroacetonitrile.  Rotational constants (MHz) and dipole moments (D).  Normal species.   Calc. ~ re    Expt. A 3890.63 B 2526.63 C 2092.81 |µa|   1.77 |µb|   0.28
	CH3CN		CH2FCN		CHF2CN		CF3CN
	CH2ClCN		CH3Cl		CH2FCl		CHF2Cl
	CF3Cl		CHFCl2		CHFClCN
	Table of Contents
	Molecules/Chlorine
	Molecules/Nitrogen
						CF2ClCN.html
						Last Modified 26 Oct 2010