CH2=CH-CH2NH2
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	Allylamine
	Calculation was made here of the N nqcc tensor in allylamine on ropt molecular structures given by  MP2/aug-cc-pVTZ and MP2/6-311+G(3df,3pd) optimizations.  Calculated nqcc's are compared with experimental values in Table 1.  Structure parameters are given in Table 2, rotational constants and electric dipole moments in Table 3.
	In Table 1, 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.
	RMS is the root mean square difference between calculated and experimental nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  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.  14N nqcc's in Allylamine (MHz).  Calculation was made on (1) MP2/aug-cc-pVTZ and (2) MP2/6-311+G(3df,3pd) optimized molecular structures.     Calc (1) Calc (2) Expt [1]     Xaa - 4.293 - 4.305 - 4.04(6) Xbb 2.313 2.319 2.21(10) Xcc 1.980 1.986 1.83(10) |Xab| 1.769 1.756   RMS 0.180 (6.7 %) 0.184 (6.8 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 2.757 2.756 Xyy 1.980 1.986 Xzz - 4.737 - 4.742 ETA - 0.164 - 0.162
	Table 2.  Allylamine.  Optimized structure parameters (Å and degrees).   MP2/aug-cc-pVTZ and  MP2/6-311+G(3df,3pd).     C  C,1,B1  H,1,B2,2,A1  H,2,B3,1,A2,3,D1,0  H,2,B4,1,A3,3,D2,0  C,1,B5,2,A4,5,D3,0  H,6,B6,1,A5,2,D4,0  H,6,B7,1,A6,2,D5,0  N,6,B8,1,A7,2,D6,0  H,9,B9,6,A8,1,D7,0  H,9,B10,6,A9,1,D8,0   MP2/aug-cc-pVTZ MP2/6-311+G(3df,3pd)    B1=1.33479904  B2=1.08613858  B3=1.08043029  B4=1.08181982  B5=1.50423498  B6=1.09296552  B7=1.09296552  B8=1.45520833  B9=1.01329459  B10=1.01329459  A1=118.95215341  A2=121.00312763  A3=121.53930387  A4=125.45212216  A5=108.56870035  A6=108.56870035  A7=117.5837412  A8=110.23387075  A9=110.23387075  D1=0.  D2=180.  D3=0.  D4=-122.92476799  D5=122.92476799  D6=0.  D7=-58.68940646  D8=58.68940646  B1=1.3338801  B2=1.08603383  B3=1.08007344  B4=1.08126857  B5=1.50421458  B6=1.09225238  B7=1.09225238  B8=1.45370872  B9=1.01265992  B10=1.01265992  A1=118.94350171  A2=121.04626124  A3=121.51415459  A4=125.47008543  A5=108.61130549  A6=108.61130549  A7=117.47810239  A8=110.27596937  A9=110.27596937  D1=0.  D2=180.  D3=0.  D4=-122.87982875  D5=122.87982875  D6=0.  D7=-58.73795251  D8=58.73795251
	Table 3.  Allylamine.  Rotational Constants (MHz) and Dipole Moments (D).  ropt(1) = MP2/aug-cc-pVTZ, ropt(2)  = MP2/6-311+G(3df,3pd) optimized structures.   ropt(1) ropt(2)    Expt [1] A 16145.9 16160.0 16107.2(40) B   5753.8   5763.4   5680.834(4) C   4455.6   4462.2   4409.134(4)   |µa| * 1.05 1.05 0.893(4) |µb| * 0.05 0.05 0.06(2) * B3PW91/6-311+G(df,pd) dipole moment calculated on ropt structures.
	[1] G.Roussy, J.Demaison, I.Botskor, and H.D.Rudolph, J.Mol.Spect. 38,535(1971).
	Allylamine, gauche
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 2 Nov 2013