(CH3)(CH3CH2)NN=O
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Methylethylnitrosamine
	Calculation of the nitrogen nqcc's in methylethylnitrosamine was made here on a molecular structure given by B3LYP/cc-pVTZ optimization.  These are compared with the experimental nqcc's of Walker et al. [1] in Tables 1 and 2.  Structure parameters are given in Z-matrix format in Table 3, rotational constants in Table 4.
	In Tables 1 - 2, 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.  Ø (degrees) is the angle between its subscripted parameters.
	RMS is the root mean square differene between calculated and experimental nqcc's (percent of average experimental nqcc).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.
	Table 1. Amino nitrogen nqcc's in (CH3)(CH3CH2)NN=O (MHz).  Calculation was made on the B3LYP/cc-pVTZ ropt molecular structure.   Calc. Expt. [1]     14N Xaa 1.395 1.397(2) Xbb 2.234 2.240(3) Xcc - 3.629 - 3.637 Xab 0.583 Xac 1.277 Xbc - 0.454   RMS 0.006 (0.24 %) RSD 0.030 (1.3 %)     Xxx 1.449 Xyy 2.540 Xzz - 3.989 ETA 0.273
	Table 2. Nitroso nitrogen nqcc's in (CH3)(CH3CH2)NN=O (MHz).  Calculation was made on the B3LYP/cc-pVTZ ropt molecular structure.   Calc. Expt. [1]     14N Xaa 1.544 1.602(2) Xbb - 4.797 - 4.752(2) Xcc 3.253 3.150 Xab 2.082 Xac - 0.790 Xbc 1.500   RMS 0.073 (2.4 %) RSD 0.030 (1.3 %)     Xxx 2.097 Xyy 3.631 Xzz - 5.728 ETA 0.268 Øz,bi* 7.14
	* "bi" is bisector of NN=O angle.
	Table 3.  Methylethylnitrosamine.  B3LYP/cc-pVTZ optimized molecular structure parameters, ropt (Å and degrees).    N  N,1,B1  O,2,B2,1,A1  C,1,B3,2,A2,3,D1,0  H,4,B4,1,A3,2,D2,0  H,4,B5,1,A4,2,D3,0  H,4,B6,1,A5,2,D4,0  C,1,B7,2,A6,3,D5,0  H,8,B8,1,A7,2,D6,0  H,8,B9,1,A8,2,D7,0  C,8,B10,1,A9,2,D8,0  H,11,B11,8,A10,1,D9,0  H,11,B12,8,A11,1,D10,0  H,11,B13,8,A12,1,D11,0  B1=1.32721035  B2=1.22201194  B3=1.4543709  B4=1.08937049  B5=1.09107532  B6=1.08655471  B7=1.45522208  B8=1.09294965  B9=1.08848262  B10=1.52671346  B11=1.09063655  B12=1.09067378  B13=1.08992524  A1=115.0222608  A2=120.5483312  A3=109.60811957  A4=111.08322901  A5=108.6298095  A6=116.69221197  A7=108.6300704  A8=105.69298526  A9=113.45906233  A10=111.72401637  A11=109.96836982  A12=110.64900739  D1=0.4826248  D2=51.5393331  D3=-67.17766699  D4=171.98472326  D5=-177.90969397  D6=-128.59244184  D7=-13.10549445  D8=108.20556064  D9=60.44899762  D10=-179.96822276  D11=-60.29004756
	Table 4.  Methylethylnitrosamine.  Rotational Constants (MHz), Calc = B3LYP/cc-pVTZ.   Calc  Expt. [1] A 6911. 6869.491(5) B 2395. 2412.952(1) C 2021. 2040.000(1)
	[1] A.R.Hight Walker, Q.Lou, R.K.Bohn, and S.E.Novick, J.Mol.Struct. 346,187(1995).
	Dimethyl nitrosamine				Methyl propyl nitrosamine
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