5-Methylisoxazole
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in 5-Methylisoxazole
	Nitrogen nqcc's in 5-methylisoxazole were calculated on a structure given by mPW1PW91/aug-cc-pVTZ optimization (assuming Cs symmetry).  These are compared in Table 1 with the experimental nqcc's of Fliege et al. [1].  Structure parameters are given here in Z-matrix (G03 input) format.  Rotational constants are given in Table 2.
	In Table 1, RMS is the root mean square difference between calculated and experimental nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of nitrogen nqcc's.
	Table 1.  Nitrogen nqcc's in 5-Methylisoxazole (MHz).  Calculation was made on the mPW1PW91/aug-cc-pVTZ optimized structure, ropt.     Calc. Expt. [1]     14N Xaa 3.610 3.7130(89) Xbb - 3.477 - 3.554(11) Xcc - 0.133 - 0.159(11) |Xab| 4.019   RMS 0.076 (3.1 %)   RSD 0.030 (1.3 %)
	Table 2.  5-Methylisoxazole.  Rotational Constants (MHz).      ropt   Expt. [1] A 9387.75 9241.36223(16) B 3606.43 3559.41728(31) C 2648.17 2610.24307(38)
	[1] E.Fliege, H.Dreizler, J.Sheridan, and C.T.Walls, J.Mol.Spectrosc. 113,362(1985).
	Isoxazole		3-Methylisoxazole			4-Methylisoxazole
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	Molecules/Nitrogen
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						Last Modified 3 April 2013