C4H10N2
	Nitrogen
	Nuclear Quadrupole Coupling Constants
	in 1,2-Dimethyl-1,2-Diazetidine
	The micrpwave spectrum of 1,2-dimethyl-1,2-diazetidine was assigned by Gebhardt et al. [1].
	Calculation of the nitrogen nqcc tensors was made here on ropt structures given by B3P86/6-31G(2d,2p) and PBE1PBE/6-31G(2d,2p) optimization.  These are compared with the experimental nqcc's [1] 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, subscripts x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.
	RMS is the root mean square difference between calculated and experimental nqcc's (percentage of the average experimental nqcc).  RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.
	Table 1.  14N nqcc's in 1,2-Dimethyl-1,2-Diazetidine (MHz).  Calculation was made on (1) B3P86/6-31G(2d,2p) and (2) PBE1PBE/6-31G(2d,2p) optimized structures.   Calc (1) Calc (2) Expt [1]   Xaa 3.022 3.020 2.939(15) Xbb 1.378 1.391 1.400(12) Xcc - 4.400 - 4.411 - 4.339(10) Xab ± 0.121 ± 0.123 Xac - 2.583 - 2.576 Xbc ± 1.948 ± 1.930 RMS 0.061 (2.1 %) 0.062 (2.2 %) RSD 0.030 (1.3 %) 0.030 (1.3 %) Xxx 3.934 3.924 Xyy 1.785 1.791 Xzz - 5.719 - 5.715 ETA - 0.376 - 0.373 Øz,NN 106.2 106.3
	Table 2.  1,2-Dimethyl-1,2-Diazetidine.  Structure parameters (Å and degrees).  ropt(1) = B3P86/6-31G(d,2p) and ropt(2) = PBE1PBE/6-31G(2d,2p) optimized structure.    N  N,1,B1  C,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  H,4,B4,3,A3,2,D2,0  H,3,B5,2,A4,1,D3,0  H,3,B6,2,A5,1,D4,0  H,4,B7,3,A6,2,D5,0  C,1,B8,2,A7,3,D6,0  H,9,B9,1,A8,2,D7,0  H,9,B10,1,A9,2,D8,0  H,9,B11,1,A10,2,D9,0  C,2,B12,1,A11,9,D10,0  H,13,B13,2,A12,1,D11,0  H,13,B14,2,A13,1,D12,0  H,13,B15,2,A14,1,D13,0      ropt(1)      ropt(2)  B1=1.47700856  B2=1.47570179  B3=1.52832888  B4=1.09061171  B5=1.09804843  B6=1.09061171  B7=1.09804843  B8=1.44472912  B9=1.09358064  B10=1.10084242  B11=1.09282523  B12=1.44472912  B13=1.09282523  B14=1.09358064  B15=1.10084242  A1=89.31342011  A2=87.37645977  A3=118.49140987  A4=112.79114775  A5=114.60769065  A6=112.39271174  A7=111.63239804  A8=108.58146116  A9=112.69805419  A10=109.68000249  A11=111.63239804  A12=109.68000249  A13=108.58146116  A14=112.69805419  D1=-19.11084962  D2=135.85371539  D3=94.11744206  D4=-139.39193257  D5=-94.46318804  D6=136.81314665  D7=-171.69416573  D8=-50.45350694  D9=70.74176589  D10=-106.17392555  D11=70.74176589  D12=-171.69416573  D13=-50.45350694  B1=1.47158623  B2=1.47331134  B3=1.52737835  B4=1.09144599  B5=1.09872921  B6=1.09144599  B7=1.09872921  B8=1.44371182  B9=1.09421576  B10=1.10128224  B11=1.09360069  B12=1.44371182  B13=1.09360069  B14=1.09421576  B15=1.10128224  A1=89.35561385  A2=87.24802827  A3=118.52958827  A4=112.80760084  A5=114.67545773  A6=112.33978401  A7=111.68515431  A8=108.59131561  A9=112.66285272  A10=109.6901123  A11=111.68515431  A12=109.6901123  A13=108.59131561  A14=112.66285272  D1=-19.3585048  D2=136.07465979  D3=93.75794681  D4=-139.63214049  D5=-94.21025118  D6=137.15047339  D7=-171.53532775  D8=-50.28206452  D9=70.89941069  D10=-105.77514398  D11=70.89941069  D12=-171.53532775  D13=-50.28206452
	Table 3.  1,2-Dimethyl-1,2-Diazetidine.  Rotational constants (MHz).  ropt(1) = B3P86/6-31G(d,2p) and ropt(2) = PBE1PBE/6-31G(2d,2p) optimized structure.     ropt(1)   ropt(2) Expt [1] A   5125.   5131. 5053.003(3) B   3815.   3830. 3801.114(3) C   2465.   2470. 2436.404(3)
	[1]  K.F.Gebhardt, H.Oberhammer, and W.Zeil, J.Chem.Soc. Faraday 76, 1293(1980).
	Azetidine		2-Azetidinone
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	Molecules/Nitrogen
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