(CH3)(CH3CH2CH2)NN=O
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Methylethylnitrosamine
	Calculation of the nitrogen nqcc's in methylproylnitrosamine was made here on molecular structures of each conformer shown below given by B3LYP/cc-pVTZ optimization.  These are compared with the experimental nqcc's of Walker et al. [1] in Tables 1 - 4.  Structure parameters are given in Z-matrix format in Table 5, rotational constants in Table 6.
		OMGA				OMGG-
	In Tables 1 - 4, 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 OMGA comformer (MHz).  Calculation was made on the B3LYP/cc-pVTZ ropt molecular structure.   Calc. Expt. [1]     14N Xaa 1.237 0.92(2) Xbb 2.347 2.86(3) Xcc - 3.584 - 3.78 Xab 0.495 Xac 1.371 Xbc - 0.393   RMS 0.37 (15. %) RSD 0.030 (1.3 %)     Xxx 1.449 Xyy 2.538 Xzz - 3.987 ETA 0.273
	Table 2. Nitroso nitrogen nqcc's in OMGA conformer (MHz).  Calculation was made on the B3LYP/cc-pVTZ ropt molecular structure.   Calc. Expt. [1]     14N Xaa 0.984 1.39(1) Xbb - 4.152 - 4.90(5) Xcc 3.168 3.51 Xab 2.738 Xac - 1.047 Xbc 1.570   RMS 0.53 (16. %) RSD 0.030 (1.3 %)     Xxx 2.096 Xyy 3.630 Xzz - 5.726 ETA 0.268 Øz,bi* 7.11
	* "bi" is bisector of NN=O angle.
	Table 3. Amino nitrogen nqcc's in OMGG- comformer (MHz).  Calculation was made on the B3LYP/cc-pVTZ ropt molecular structure.   Calc. Expt. [1]     14N Xaa 0.394 0.37(2) Xbb 1.063 3.26(14) Xcc - 1.458 - 3.63 Xab 1.488 Xac 1.734 Xbc - 1.458   RSD 0.030 (1.3 %)     Xxx 1.426 Xyy 2.539 Xzz - 3.966 ETA 0.280
	Table 4. Nitroso nitrogen nqcc's in OMGG- conformer (MHz).  Calculation was made on the B3LYP/cc-pVTZ ropt molecular structure.   Calc. Expt. [1]     14N Xaa 1.280 1.42(1) Xbb - 0.686 - 4.48(16) Xcc - 0.594 3.06 Xab 2.738 Xac - 1.047 Xbc 1.570   RSD 0.030 (1.3 %)     Xxx 2.095 Xyy 3.633 Xzz - 5.728 ETA 0.268 Øz,bi* 7.17
	* "bi" is bisector of NN=O angle.
	Table 5.  Methylproylnitrosamine.  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 C,11,B13,8,A12,1,D11,0 H,14,B14,11,A13,8,D12,0 H,14,B15,11,A14,8,D13,0 H,14,B16,11,A15,8,D14,0     OMGA     OMGG-  B1=1.32716926  B2=1.22211826  B3=1.45452608  B4=1.0894307  B5=1.09108498  B6=1.08650664  B7=1.4541717  B8=1.09390997  B9=1.08937687  B10=1.53012642  B11=1.0921627  B12=1.09289523  B13=1.52737767  B14=1.09153046  B15=1.08986238  B16=1.09190095  A1=115.02062685  A2=120.4945389  A3=109.61756134  A4=111.08317887  A5=108.63188525  A6=116.67657379  A7=108.74909329  A8=105.91125171  A9=113.80210827  A10=108.53576255  A11=109.66636853  A12=111.91112227  A13=111.23934663  A14=111.07023151  A15=111.37178629  D1=0.47962806  D2=51.77342643  D3=-66.93683843  D4=172.22799663  D5=-177.71352414  D6=-130.09583805  D7=-14.53251905  D8=106.72808485  D9=-58.47591153  D10=57.67936651  D11=179.65854857  D12=59.78638914  D13=179.7173299  D14=-60.31301955  B1=1.32791399  B2=1.22213949  B3=1.45432139  B4=1.08942441  B5=1.09117158  B6=1.08642843  B7=1.45531051  B8=1.09313325  B9=1.08947431  B10=1.53214614  B11=1.09329223  B12=1.09304463  B13=1.52692032  B14=1.09033061  B15=1.09025539  B16=1.09124038  A1=115.00075723  A2=120.43459966  A3=109.60935424  A4=111.10921069  A5=108.62916219  A6=116.95662232  A7=108.58153146  A8=105.69920442  A9=114.0082083  A10=109.50213886  A11=107.25514276  A12=113.77090008  A13=111.60777338  A14=110.87743645  A15=111.11622603  D1=1.00198535  D2=50.97753394  D3=-67.7060042  D4=171.47822851  D5=-178.59273892  D6=-126.90970561  D7=-11.33081525  D8=110.11047449  D9=59.87745177  D10=174.4363909  D11=-63.75993105  D12=60.18794415  D13=-179.66241297  D14=-59.70379034
	Table 4.  Methylpropylnitrosamine.  Rotational Constants (MHz), Calc = B3LYP/cc-pVTZ.   Calc  Expt. [1] OMGA A 6349. 6307.(5) B 1297. 1308.177(6) C 1170. 1181.171(4) OMGG- A 4363. 4254.(6) B 1689. 1748.485(9) C 1490. 1546.041(13)
	[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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