NC5H9
	Nitrogen
	Nuclear Quadrupole Coupling Constants
	in 1,2,3,6-Tetrahydropyridine
	Nitrogen nqcc's in each of the following conformers of 1,2,3,6-tetrahydropyridine were determined by Chao et al. [1].
	axial				equatorial
	Calculation of the nitrogen nqcc tensors in each was made here on molecular ropt structures given by MP2/6-311+G(3df,3pd) optimization.  Calculated and experimental nqcc's are compared in Tables 1 and 2.  Optimized structure parameters are given in Table 3, rotational constants in Table 4.
	In Tables 1 and 2, subscripts a,b,c refer to principal axes of the inertia tensor; x,y,z to principal axes of the nqcc tensor.  RMS is the root mean square difference between calculated and experimental diagonal nqcc's.  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 axial-1,2,3,6-Tetrahydropyridine (MHz).  Calculation was made on a molecular structure given by MP2/6-311+G(3df,3pd) optimization.      Calc Expt. [1]   14N Xaa - 1.109 - 1.02(2) Xbb - 0.489 - 0.30(2) Xcc 1.598 1.32(2) Xab 3.613 Xac - 1.620 Xbc 1.499 RMS 0.200 (23. %) RSD 0.030 (1.3 %)   Xxx 2.320 Xyy 2.828 Xzz - 5.148
	* Calculated here from experimental Xcc and  (Xbb - Xaa) = 0.72(2) MHz.
	Table 2.  14N nqcc's in equatorial-1,2,3,6-Tetrahydropyridine (MHz).  Calculation was made on a molecular structure given by MP2/6-311+G(3df,3pd) optimization.      Calc Expt. [1]   14N Xaa 2.151 2.20(5) Xbb 2.516 2.28(5) Xcc - 4.667 - 4.48(4) Xab 0.399 Xac - 1.627 Xbc 0.630 RMS 0.174 (5.8 %) RSD 0.030 (1.3 %)   Xxx 2.301 Xyy 2.799 Xzz - 5.100
	* Calculated here from experimental Xcc and  (Xbb - Xaa) = 0.09(9) MHz.
	Table 3. 1,2,3,6-Tetrahydropyridine.  MP2/6-311+G(3df,3pd) optimized structure parameters (Å and degrees).   >>>>>>>   axial   <<<<<<<  N  C,1,B1  C,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  C,4,B4,3,A3,2,D2,0  C,1,B5,2,A4,3,D3,0  H,2,B6,1,A5,6,D4,0  H,2,B7,1,A6,6,D5,0  H,3,B8,2,A7,1,D6,0  H,3,B9,2,A8,1,D7,0  H,4,B10,3,A9,2,D8,0  H,5,B11,4,A10,3,D9,0  H,6,B12,1,A11,2,D10,0  H,6,B13,1,A12,2,D11,0  H,1,B14,6,A13,5,D12,0    B1=1.46085249  B2=1.52665888  B3=1.50154286  B4=1.33793964  B5=1.46011783  B6=1.08977081  B7=1.09256018  B8=1.09255668  B9=1.09458688  B10=1.0840246  B11=1.08474026  B12=1.09491169  B13=1.09105506  B14=1.01433133  A1=112.93121003  A2=110.29893869  A3=122.12062114  A4=110.73834421  A5=108.94651665  A6=107.07223529  A7=110.16715364  A8=110.0466033  A9=118.29349688  A10=119.91178906  A11=108.38341876  A12=108.27703269  A13=108.50804162  D1=-46.60281649  D2=14.48150336  D3=61.84117315  D4=-174.44611181  D5=-58.41876621  D6=-168.05766878  D7=75.03868543  D8=-164.82816798  D9=-177.27194788  D10=79.8881229  D11=-165.28614942  D12=76.4560874 >>>>>>>   equatorial   <<<<<<<  N  C,1,B1  C,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  C,4,B4,3,A3,2,D2,0  C,1,B5,2,A4,3,D3,0  H,2,B6,1,A5,6,D4,0  H,2,B7,1,A6,6,D5,0  H,3,B8,2,A7,1,D6,0  H,3,B9,2,A8,1,D7,0  H,4,B10,3,A9,2,D8,0  H,5,B11,4,A10,3,D9,0  H,6,B12,1,A11,2,D10,0  H,6,B13,1,A12,2,D11,0  H,1,B14,6,A13,5,D12,0  B1=1.45922297  B2=1.52061622  B3=1.49993438  B4=1.33691017  B5=1.4582415  B6=1.08915445  B7=1.10071245  B8=1.09187437  B9=1.09229133  B10=1.08385198  B11=1.08343302  B12=1.10211173  B13=1.09108143  B14=1.01194186  A1=108.41498918  A2=109.83468939  A3=122.11033259  A4=110.88204913  A5=108.8430555  A6=111.91929571  A7=110.01256888  A8=109.71096879  A9=118.45577207  A10=120.16264879  A11=112.50392996  A12=108.66833271  A13=109.45467469  D1=-49.69491532  D2=15.42612706  D3=70.21133823  D4=-169.23253866  D5=-49.81567056  D6=-170.79309714  D7=71.43774423  D8=-163.95428587  D9=-177.58514119  D10=71.16163954  D11=-170.47810344  D12=-172.04413323
	Table 4.  1,2,3,6-Tetrahydropyridine.  Rotational Constants (MHz).  Calc = MP2/6-311+G(3df,3pd) Calc (1)   Expt. [1] axial A   4953. 4897.47(1) B   4745. 4709.16(1) C   2670. 2641.48(1) equatorial A   5010. 4950.50(1) B   4778. 4743.05(1) C   2678. 2647.82(1)
	[1] S.Chao, T.K.Avirah, R.L.Cook, and T.B.Malloy,Jr., J.Phys.Chem 80(11),1141(1978).
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