CH2ICN
		Iodine and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Iodoacetonitrile
	Calculation was made of the I and N nqcc tensors in CH2ICN on an ~re structure given by MP2/6-311+G(3df,3pd) optimization with empirically corrected C-C and CN bond lengths.  These calculated nqcc's are compared with experimental values [1] in Tables 1 and 2.  Structure parameters are given in Table 3, rotational constants in Table 4.
	In Tables 1 and 2, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the molecular symmetry plane.  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's (percent of average of magnitudes of experimental nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/6-311G(df,p) model for calculation of the chlorine nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  Iodine nqcc's in CH2ICN (MHz).  Calculation was made on ~re structure.      Calc.  Expt. [1]     127I Xaa - 1384.1 - 1276 Xbb   296.4   233 Xcc 1087.6 1043 |Xab| 1383.6 1370   RMS 76.8 (9.03 %) RSD 15.2 (1.23 %)   Xxx 1074.9 1043 Xyy 1087.6 1043 Xzz - 2162.6 - 2086 ETA 0.0059 Øz,a 29.36 Øa,CI 30.19 Øz,CI   0.83
	Table 2.  Nitrogen nqcc's in CH2ICN (MHz).  Calculation was made on ~re structure.      Calc.  Expt.     14N Xaa - 1.911 Xbb - 0.165 Xcc 2.076 |Xab| 3.114   RSD 0.030 (1.3 %)   Xxx 2.196 Xyy 2.076 Xzz - 4.272 ETA - 0.028 Øz,a 37.17 Øa,CN 37.42 Øz,CN   0.24
	Table 3.  CH2ICN.  Heavy atom structure parameters, ~re (Å and degrees).  Complete structure is given here in Z-matrix format.   CI 2.1358 CC 1.4497 CN 1.1568 CCI 111.58 CCN 179.19
	Table 4.  CH2ICN.  Rotational constants (MHz).     ~re  Expt. [1] A 20418.75 20037(3) B   1751.37   1747.9(4) C   1629.58   1622.8(4)
	[1]  R.C.Clayton, G.M.Ault, and J.D.Graybeal, Talk TG12, 40th Ohio State University Symposium on Mplecular Spectroscopy, 1985.
	CH2BrCN		CH2ClCN		CH2ICl
	Table of Contents
	Molecules/Iodine
						CH2ICN.html
						Last Modified 22 Nov 2009