C4H3NO2
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Maleimide
	Nitrogen nqcc's in maleimide, as well as a best-fit molcular structure, were determined by Pejlovas et al. [1].  Calculation of the nqcc's was made here on this best-fit structure, and on an ropt structure given by B3LYP/cc-pVTZ optimization.  These are compared with the experimental nqcc's in Table 1.  Structure parameters are given in Z-matrix format 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 diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen efg's/nqcc's.
	Table 1. Nitrogen nqcc's in Maleimide (MHz).  Calculation was made on best-fit and ropt structures.     Calc /best-fit Calc /ropt Expt. [1]     14N Xaa 1.598 1.588 1.6151(35) * Xbb 1.948 1.924 1.9282(35) * Xcc - 3.536 - 3.512 - 3.5434(35) *   RMS 0.012 (0.53 %) 0.024 (1.0 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)
	* Calculated here from 1.5Xaa = 2.4227(53) and 0.25(Xbb - Xcc) = 1.3679(15) MHz using Kisiel's QDIAG program.
	Table 2.  Maleimide.  Molecular structure parameters best-fit [1] and ropt = B3LYP/cc-pVTZ  optimization (Å and degrees).  Best-fit parameters derived from a,b,c coordinates given in Ref. [1].                      N                                 C  1  B1                    C  2  B2  1  A1                    C  3  B3  2  A2  1  D1                    C  1  B4  2  A3  3  D2                    H  1  B5  5  A4  4  D3                    H  3  B6  2  A5  1  D4                    H  4  B7  3  A6  2  D5                    O  2  B8  1  A7  5  D6                    O  5  B9  1  A8  2  D7         Best-Fit           ropt    B1    1.38817949    B2    1.49802181    B3    1.37400010    B4    1.38817949    B5    1.00700007    B6    1.07875585    B7    1.07875585    B8    1.20597397    B9    1.20597397    A1    106.17327903    A2    107.96324007    A3    111.72696181    A4    124.13651910    A5    122.75482704    A6    129.28193289    A7    126.39182142    A8    126.39182142    D1        0.00000000    D2       -0.00000000    D3    180.00000000    D4    180.00000000    D5    180.00000000    D6    180.00000000    D7   -180.00000000    B1    1.39295086    B2    1.50074709    B3    1.33018629    B4    1.39295086    B5    1.00652807    B6    1.07799513    B7    1.07799513    B8    1.20449212    B9    1.20449212    A1    105.14507453    A2    108.97771454    A3    111.75442184    A4    124.12278908    A5    121.76902325    A6    129.25326220    A7    126.40817071    A8    126.40817071    D1        0.00000000    D2       -0.00000000    D3    180.00000000    D4    180.00000000    D5    180.00000000    D6    180.00000000    D7   -180.00000000
	[1]  A.M.Pejlovas, O.Oncer, L.Kang, and S.G.Kukolich, J.Mol.Spectrosc. 319,26(2016).
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