H2C=PCl						PDF
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in 1-Chlorophosphethene
	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 symmetry plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1. Chlorine nqcc's in H2C=PCl (MHz).  Calculation was made on the substitution molecular structure of Kroto et al. [1].     Calc. Expt. [1]     35Cl Xaa - 41.27 - 41.04(1) Xbb 19.78 19.32(2) Xcc 21.48 21.72(2) |Xab| 27.92   RMS 0.33 (1.2 %) RSD 0.49 (1.1 %)   Xxx 30.63 30.25 * Xyy 21.49 21.72(2) Xzz - 52.11 - 51.97 ETA - 0.175 - 0.164 Øz,a 21.22 21.39 Øa,PCl 21.17 21.17 Øz,PCl   0.05   0.22     37Cl Xaa - 32.73 - 32.55(14) Xbb 15.79 15.58(16) Xcc 16.93 16.97(17) |Xab| 21.78   RMS 0.16 (0.74 %) RSD 0.44 (1.1 %)   Xxx 24.14 23.97 * Xyy 16.93 16.97(17) Xzz - 41.07 - 40.94 ETA - 0.175 - 0.171 Øz,a 20.96 21.07 Øa,PCl 20.91 20.91 Øz,PCl   0.05   0.16
	* Calculated here from the experimental diagonal nqcc's and the calculated off-diagonal nqcc.
	Table 2.  Molecular structure parameters rs [1] (Å and degrees). CP 1.660 PCl 2.060 CHc 1.090 CHt 1.078 CPCl 103.0 HcCP 124.6 HtCP 116.6 HCH 118.8
	[1] H.W.Kroto, J.F.Nixon, O.Ohashi, K.Ohno, and N.P.C.Simmons, J.Mol.Spectrosc. 193,113(1984).
	CF2NCl
	Table of Contents
	Molecules/Chlorine
						CH2PCl.html
						Last Modified 22 June 2004