CH3-NH-CH2CH3
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in  Methylaminoethane
	Diagonal 14N nqcc's in methylaminoethane were determined by Penn and Boggs [1].
	Calculation of the 14N nqcc tensor was made here on ropt molecular structures given by  mPW1PW91/6-311+G(3df,3pd) and MP2/6-311+G(df,pd) optimization.  Calculated and experimental nqcc's are compared 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.  Ø (degrees) is the angle between its subscripted parameters.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's.  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of nitrogen efg's/nqcc's.
	Table 1.  14N nqcc's in Methylaminoethane (MHz).  Calculation was made on molecular structures given by (1) mPW1PW91/6-311+G(3df,3pd) and (2) MP2/6-311+G(df,pd) optimization.     Calc. (1) Calc. (2) Expt. [1]     Xaa 2.811 2.767 2.82(9) Xbb 0.976 0.883 0.88(13) Xcc - 3.787 - 3.650 - 3.70(9) |Xab| 0.292 0.289 |Xac| 0.528 0.523 |Xbc| - 2.945 - 2.960 RMS 0.075 (3.0 %) 0.042 (1.7 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 2.859 2.814 Xyy 2.379 2.343 Xzz - 5.238 - 5.157 ETA - 0.0916 - 0.0912 Øz,NH 70.50 69.61
	Table 2.  Methylaminoethane.  Optimized molecular structure parameters, ropt (Å and degrees).   mPW1PW91/6-311+G(3df,3pd)  and  MP2/6-311+G(df,pd)    C  C,1,B1  H,1,B2,2,A1  H,1,B3,2,A2,3,D1,0  H,1,B4,2,A3,3,D2,0  H,2,B5,1,A4,3,D3,0  H,2,B6,1,A5,3,D4,0  N,2,B7,1,A6,3,D5,0  H,8,B8,2,A7,1,D6,0  C,8,B9,2,A8,1,D7,0  H,10,B10,8,A9,2,D8,0  H,10,B11,8,A10,2,D9,0  H,10,B12,8,A11,2,D10,0     mPW1PW91         MP2  B1=1.51450186  B2=1.08963825  B3=1.09193857  B4=1.08938299  B5=1.10289538  B6=1.09355372  B7=1.44855941  B8=1.01076874  B9=1.44593343  B10=1.08924432  B11=1.10068426  B12=1.09126386  A1=110.88913303  A2=111.04384317  A3=110.6660078  A4=109.65473287  A5=109.68746023  A6=111.29175838  A7=109.47999394  A8=113.40148349  A9=109.90708534  A10=113.93543347  A11=109.51708296  D1=119.52398587  D2=-120.58127068  D3=-56.60369382  D4=59.63793782  D5=178.70837056  D6=54.08043423  D7=177.28257608  D8=-176.50998474  D9=-54.80807661  D10=65.59049757  B1=1.5179435  B2=1.09124414  B3=1.09281349  B4=1.09040066  B5=1.10386586  B6=1.09463489  B7=1.45375464  B8=1.01480248  B9=1.45328974  B10=1.09057735  B11=1.10107669  B12=1.09202778  A1=110.81503664  A2=110.62610507  A3=110.14632526  A4=109.75533233  A5=109.8943412  A6=110.82304862  A7=108.75057609  A8=112.4446784  A9=109.71028175  A10=113.52371688  A11=108.93808908  D1=119.62199035  D2=-120.59623927  D3=-57.74674472  D4=59.40021566  D5=178.00973523  D6=55.51212015  D7=176.94298242  D8=-176.63527088  D9=-54.8761526  D10=65.35359957
	Table 3.  Methylaminoethane.  Rotational Constants (MHz) and Dipole Moments * (D). ropt(1) = mPW1PW91/6-311+G(3df,3pd) optimization. ropt(2) = MP2/6-311+G(df,pd) optimization. ropt(1) ropt(2) Expt [1] A 26505.6 26222.9 B   3948.9   3953.4 C   3698.9   3701.0 |µa| 0.014 0.027 0.00(3) |µb| 0.30 0.35 0.25(3) |µc| 0.93 0.96 0.84(1)   * B3PW91/6-311+G(df,pd) dipole moment calculation on ropt structures.
	[1] R.E.Penn and J.E.Boggs, J.Mol.Spectrosc. 47,340(1973).
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						Last Modified 27 Nov 2013