c-CH2CHCHCHCl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in c-1-Chlorobutadiene-1,3
	In Table 1, 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 nqcc's.
	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 plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1. Chlorine nqcc's in c-CH2CHCHCHCl (MHz).  Calculation was made on the substitution structure of Karlsson and Smith [1].     Calc. Expt. [1]     35Cl Xaa - 4.19 - 2.62(28) Xbb - 25.90 - 27.85(14) Xcc 30.10 30.47 |Xab| 53.32   RMS 1.46 (7.2 %) RSD 0.49 (1.1 %)   Xxx 39.37 39.57 * Xyy 30.10 30.47 Xzz - 69.47 - 70.04 ETA - 0.133 - 0.130 Øz,a 50.75 51.65 Øa,CCl 51.82 51.82 Øz,CCl   1.07   0.17     37Cl Xaa - 3.81 Xbb - 19.91 Xcc 23.72 |Xab| 42.12
	* Calculated here from the experimental diagonal nqcc's and the calculated off-diagonal nqcc.
	Molecular Structure, rs [1]
	[1] F.Karlsson and Z.Smith, J.Mol.Spectrosc. 81,327(1980).
	H2C=CHCl		H2C=CCl2		c-ClHC=CHCl
	Table of Contents
	Molecules/Chlorine
						CH2CHCHCHCl.html
						Last Modified 5 June 2003