C2H4O
		Oxygen
	Nuclear Quadrupole Coupling Constants
		in Ethylene Oxide
	Calculation was made of the oxygen nqcc's in ethylene oxide on the rmrho structure of Berry and Harmony [1].  These are compared with the experimental nqcc's [2] in Table 1. Structure parameters are shown in Table 2.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor.  RMS is the root mean square difference between calculated and experimental nqcc's (percentage of average experimental nqcc).  RSD is the residual standard deviation of calibration of the model for calculation of the nqcc's.
	Table 1.  Oxygen nqcc's in Ethylene Oxide (MHz).  Calculation was made on the rmrho structure of Berry and Harmony [1].   Calc. = B1B95/6-311++G(3df,3p).   Calc. Expt. [2]     17O Xaa - 5.315 - 5.2(1) Xbb - 7.551 - 7.4(1) Xcc 12.866 12.6(1)   RMS 0.19 (2.2 %) RSD 0.039 (1.4 %)   Calc. = B1LYP/6-311++G(3df,3p).   17O Xaa - 5.333 - 5.2(1) Xbb - 7.588 - 7.4(1) Xcc 12.921 12.6(1)   RMS 0.23 (2.7 %) RSD 0.041 (1.4 %)   Calc. = B3LYP/6-311++G(3df,3p).   17O Xaa - 5.332 - 5.2(1) Xbb - 7.608 - 7.4(1) Xcc 12.940 12.6(1)   RMS 0.24 (2.9 %) RSD 0.044 (1.5 %)
	Table 2.  Molecular structure parameters, rmrho [1] (Å and degrees).   CC 1.4594(4) CH 1.0840(4) CO 1.4252(3) HCH 116.75(7)
	[1] R.J.Berry and M.D.Harmony, Struct.Chem. 1,49(1988).
	[2] R.A.Creswell and R.H.Schwendeman, Chem.Phys.Lett. 27,521(1974).
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	Molecules/Oxygen
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						Last Modified 31 Jan 2005