CHFClCN
	Chlorine and Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Chlorofluoroacetonitrile
	Calculation of the chlorine and nitrogen nqcc tensors in chlorofluoroacetonitrile was made on a structure derived as discussed below.   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 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.
	Algebraic signs of the the off-diagonal components of the nqcc tensors correspond to molecular a,b,c coordinates given below in Table 6.
	Table 1.  35Cl nqcc's in CHFClCN (MHz).     Calc. Expt.     35Cl Xaa - 29.80 Xbb - 0.55 Xcc 30.35 Xab 50.88 Xac 27.77 Xbc - 17.09   RSD 0.49 (1.1 %)   Xxx 35.79 Xyy 42.07 Xzz - 77.86 ETA 0.081 Øz,CCl 1.42
	Table 2.  37Cl nqcc's CHFClCN (MHz).     Calc. Expt.     37Cl Xaa - 25.11 Xbb   1.11 Xcc 24.00 Xab 39.65 Xac 22.04 Xbc - 12.97   RSD 0.44 (1.1 %)   Xxx 28.20 Xyy 33.16 Xzz - 61.36 ETA 0.081 Øz,CCl 1.42
	Table 3.  14N nqcc's in CHF35ClCN (MHz).     Calc. Expt.     14N Xaa - 3.011 Xbb 1.094 Xcc 1.917 Xab - 2.548 Xac - 1.181 Xbc - 0.803   RSD 0.030 (1.3 %)   Xxx 2.056 Xyy 2.484 Xzz - 4.540 ETA 0.094 Øz,CN 0.31
	Table 4.  14N nqcc's in CHF37ClCN (MHz).     Calc. Expt.     14N Xaa - 2.906 Xbb 0.990 Xcc 1.916 Xab - 2.627 Xac - 1.168 Xbc - 0.828   RSD 0.030 (1.3 %)
	Molecular Structure
	The molecular structure ~ re, is that obtained by MP2/aug-cc-pVTZ(G03) optimization with empirical corrections of the optimized CF, CCl, C-C, and CN bond lengths.  These optimized bond lengths are respectively 1.3623, 1.7662, 1.4648, and 1.1708 Å.  Corrected bond lengths are respectively 1.3558, 1.7630, 1.4652, and 1.1561 Å.  The CH bond length and interatomic angles are those given by optimization.  The method is discussed in detail here.
	Table 5.  Chlorofluoroacetonitrile.  Structure parameters, ~ re (Å and degrees).  Z-Matrix   CH 1.0867 CF 1.3558 CCl 1.7630 C-C 1.4652 CN 1.1561 ClCH 107.69 ClCF 109.86 C-CCl 109.78   C-CN 178.57
	Table 6.  Chlorofluoroacetonitrile.  Atomic coordinates, ~ re.  Normal species.   a (Å) b (Å) c (Å) Cl 1.3210 - 0.6450 - 0.0659 C - 0.0109 0.3954 0.4358 C - 1.2886 - 0.2353 0.0945 N - 2.3042 - 0.7321 - 0.1470 H 0.0743 0.5467 1.5085 F 0.0838 1.5967 - 0.1854
	Table 7.  Chlorofluoroacetonitrile.  Rotational constants (MHz).  Normal species.   Calc. ~ re    Expt. A 6387.4 B 3134.6 C 2209.1
	CH3CN		CH2FCN		CHF2CN		CF3CN
	CH2ClCN		CH3Cl		CH2FCl		CHF2Cl
	CF3Cl		CHFCl2
	Table of Contents
	Molecules/Chlorine
	Molecules/Nitrogen
						CHFClCN.html
						Last Modified 11 Nov 2006