ClH2C-CH=NOH
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in (Z)-Chloroacetaldehyde Oxime
	Chlorine nqcc's in (Z)-chloroacetaldehyde oxime, and a partial ro structure were determined by Sakaizumi et al. [1].
	Calculation of the nqcc's was made here on this partial ro structure,  and on an ropt structure given by MP2/6-311+G(3df,3pd) optimization with ~re corrected CCl bond length.   The results are compared with the experimental nqcc's in Table 1.  Structure parameters are given in Table 2, rotational constants in Table 3.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RMS is the root mean square difference between calculated and experimental nqcc's.  RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,3p) model for calculation of the chlorine nqcc's.
	Table 1.  Chlorine nqcc's in (Z)-35ClH2CCH=NOH (MHz).  Calculation was made on the (1)  partial ro and (2) ropt structures.       Calc (1) Calc (2) Expt. [1]     Xaa - 65.37 - 66.61 - 62.3(8)   Xbb 27.48 28.73 31.4(53) Xcc 37.89 37.88 30.9(61) |Xab| 31.23 28.72    RMS 5.0 (12 %) 5.0 (12 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)    Xxx 36.71 Xyy 37.88   Xzz - 74.60 ETA 0.016 Øz,a 15.53 Øa,CCl Øz,CCl
	Table 2.  (Z)-ClH2CCH=NOH  Selected structure parameters, partial ro [1] (# Assumed value), and ropt (Å and degrees).  Complete structures are given here in Z-matrix format.     ro [1]   ropt CCl 1.789(5) 1.7759 CC 1.504(5) 1.4947 CN 1.282(5) 1.2794 NO 1.408(5) 1.3983 OH 0.956 # 0.9613 CCCl 109.4(5) 111.15 CCN 124.0(5) 123.79 CNO 110.1(5) 110.26 NOH 102.4 # 102.29
	Table 3.  (Z)-35ClH2CCH=NOH  Rotational Constants (MHz).     ropt   Expt [1] A 17051.58 16755(11) B   1732.43   1724.74(2) C   158808   1581.00(2)
	[1] T.Sakaizumi, S.Takeda, O.Ohashi, and K.Iijima, J.Mol.Spectrosc. 179,324(1996).
	(E)-ClH2C-CH=NOH			t-ClHC=CHNO		(E)-Cl2HC-CH=NOH
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	Molecules/Chlorine
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						Last Modified 25 Oct 2009