CH3GeH2Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Methylgermylchloride
	In Table 1, 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 CH374GeH2Cl (MHz).  Calculation was made on the  rmrho molecular structure of Tam et al. [1].     Calc. Expt.     35Cl Xaa - 37.32 Xbb 15.05 Xcc 22.27 |Xab| 20.26   RSD 0.49 (1.1 %)   Xxx 21.97 Xyy 22.27 Xzz - 44.25 ETA 0.007 Øz,a 18.86 Øa,SiCl 17.85 Øz,SiCl   1.01     37Cl Xaa - 29.69 Xbb 12.13 Xcc 17.55 |Xab| 15.61   RSD 0.44 (1.1 %)
	Table 2.  Molecular Structure Parameters rmrho [1] (Å and degrees).   GeC 1.9317(26) GeCl 2.1537(16) GeH 1.5208(39) CHs 1.0724(62) CHa 1.0891(58) CGeCl 106.93(10) GeCHa 109.60(31) HaCHa 110.28(71) GeCHs 110.80(50) CGeH 112.34(44) HGeH 112.48(47)
	Z-Matrix
	Cl Ge 1 R2 C 2 R3 1 A3 H 2 R4 3 A4 1   D1 H 2 R4 3 A4 1 - D1 H 3 R6 2 A6 1     0. H 3 R7 2 A7 1   D2 H 3 R7 2 A7 1 - D2   R2 = 2.1537 A4 = 112.34 R3 = 1.9317 A6 = - 110.80 R4 = 1.5208 A7 = - 109.60 R6 = 1.0724 D1 = 115.995 R7 = 1.0891 D2 = 119.422 A3 = 106.93
	[1] H.S.Tam, J.-I.Choe, and M.D.Harmony, J.Phys.Chem. 95,9267(1991).
	CH3CH2Cl		CH3SiH2Cl		CH3GeH2Br
	Table of Contents
	Molecules/Chlorine
						CH3GeH2Cl.html
						Last Modified 1 Feb 2005