OC2H3Cl
	Chlorine
	Nuclear Quadrupole Coupling Constants
		in Oxiranecarbochlorine
	Calculation of the chlorine nqcc's in oxiranecarbochlorine was made on a structure obtained by MP2/6-311+G(d,p) optimization with correction of the CCl bond length as discussed below.  These are given in Table 1.  Eigenvalues (Xii) and eigenvectors (direction cosines) of the nqcc tensor are given in Table 2.  Structure parameters are given in Table 3, atomic coordinates in Table 4, and rotational constants in Table 5.
	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.  ETA = (Xxx - Xyy)/Xzz.
	Table 1. Chlorine nqcc's in OC2H3Cl (MHz).  Calculation was made on the MP2/6-311+G(d,p) optimized structure (as discussed below).     Calc. Expt.     35Cl Xaa - 56.84 Xbb 34.74 Xcc 22.09 Xab *   2.92 Xac * - 36.47 Xbc * - 0.53   Xxx 33.84 Xyy 37.32 Xzz - 71.17 ETA 0.049 Øz,CCl 0.30
	* The algebraic signs of the off-diagonal components depend on the orientation of the molecule with respect to a,b,c axes.  Here, the algebraic signs correspond to the atomic a,b,c coordinates given in Table 4.
	Table 2.  Oxiranecarbochlorine.  Eigenvalues; Xii, i=x,y,z (MHz) and eigenvectors (direction cosines) of the nqcc tensor.     i =    x    y    z   Xii 33.84 37.32 - 71.17   a 0.1725 - 0.3213 - 0.9311 b - 0.8504 0.5256 - 0.0238 c 0.4971 0.7877 0.3640
	Molecular Structure
	The structure parameters given below are those obtained by optimization at the MP2/6-311+G(d,p) level of theory, with the exception of the CCl bond length.  The CCl bond length is corrected, according to the method of Merke et al. [1].
	Table 3.  Molecular structure parameters, MP2/6-311+G(d,p), ropt (Å and degrees).   C(1)O 1.4011 C(2)O 1.4518 C(1)C(2) 1.4617 C(1)H(4) 1.0847 C(1)Cl 1.7536 C(2)H(5) 1.0858 C(2)H(6) 1.0852 C(1)C(2)O   57.49 H(4)C(1)Cl 111.35 H(5)C(2)H(6) 117.36 Dihedral angles?  See Z-Matrix. C(2)C(1)Cl 120.10 C(2)C(1)H(4) 122.24 C(1)C(2)H(5) 119.95 C(1)C(2)H(6) 118.19
	Table 4.  Oxiranecarbochlorine.  Atomic coordinates, ropt. (More figures are shown than are significant.)     a (Å)   b (Å)   c (Å) O 1.288675 - 0.719125 - 0.208675 C 0.339402 - 0.020623 0.548924 C 1.404070 0.725311 - 0.119329 Cl - 1.296249 0.025792 - 0.081697 H 0.345458 - 0.205715 1.617675 H 2.256547 1.081685 0.450886 H 1.162957 1.251545 - 1.037204
	Table 5. Oxiranecarbochlorine.  Rotational constants (MHz). Calc., ropt       Expt. A 19 395.5 B   4 023.2 C   3 760.6
	[1] I.Merke, L.Poteau, G.Wlodarczak, A.Bouddou, and J.Demaison, J.Mol.Spectrosc. 177,232(1996).
	Oxiranecarbonitrile
	Table of Contents
	Molecules/Nitrogen
						OC2H3Cl.html
						Last Modified 19 Nov 2005