(CH3)(CH3CH2)-N-C(=O)H
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Methyl Ethyl Formamide
	Molecular conformation and 14N nuclear quadrupole coupling constants in methyl ethyl formamide were determined by Lou and Bohn [1].
	Calculation of the 14N nuclear quadrupole coupling constants was made here on ropt molecular structures given by B3P86/6-31G(3d,3p) and B3LYP/cc-pVTZ optimization.
	Calculated and experimental [1] nqcc's are compared in Tables 1, structure parameters 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 the nitrogen efg's/nqcc's.
	Table 1. 14N nqcc's in methyl ethyl formamide (MHz).  Calculation was made on the (1) B3P86/6-31G(3d,3p) and (2) B3LYP/cc-pVTZ ropt structures.     Calc (1) Calc (2) Expt [1]     Xaa 1.666 1.684 1.665(4) Xbb 2.077 2.088 2.132(5) Xcc - 3.743 - 3.772 - 3.797 Xab 0.083 0.079 Xac - 1.363 - 1.389 Xbc - 0.715 - 0.778   RMS 0.045 (1.8 %) 0.031 (1.2 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 1.812 1.827 Xyy 2.328 2.365 Xzz - 4.140 - 4.192 ETA 0.124 0.128 Øz,NC(2) * 89.6 89.6
	* See below for atomic numbering.
	Table 3.  Methyl ethyl formamide:  B3P86/6-31G(3d,3p) and B3LYP/cc-pVTZ optimized structure parameters (Å and degrees).  N  C,1,B1  O,2,B2,1,A1  H,2,B3,1,A2,3,D1,0  C,1,B4,2,A3,3,D2,0  H,5,B5,1,A4,2,D3,0  H,5,B6,1,A5,2,D4,0  H,5,B7,1,A6,2,D5,0  C,1,B8,2,A7,3,D6,0  C,9,B9,1,A8,2,D7,0  H,9,B10,1,A9,2,D8,0  H,9,B11,1,A10,2,D9,0  H,10,B12,9,A11,1,D10,0  H,10,B13,9,A12,1,D11,0  H,10,B14,9,A13,1,D12,0 B3P86/6-31G(3d,3p) B3LYP/cc-pVTZ  B1=1.357284  B2=1.21455962  B3=1.10702638  B4=1.44535497  B5=1.09516841  B6=1.08964185  B7=1.0943261  B8=1.44823443  B9=1.52314604  B10=1.09777459  B11=1.09429951  B12=1.0930232  B13=1.0925112  B14=1.09278987  A1=125.70939814  A2=111.73663429  A3=119.70278839  A4=110.31495034  A5=107.80103824  A6=111.62463055  A7=121.31368089  A8=113.83486913  A9=108.81200362  A10=107.34209944  A11=110.1192879  A12=111.70120241  A13=110.88874782  D1=179.87249638  D2=-1.35616001  D3=-124.75722021  D4=-5.12222817  D5=114.40907335  D6=-179.86157147  D7=-112.77333061  D8=124.23722865  D9=9.07890553  D10=178.56998714  D11=-62.03408982  D12=58.72451294  B1=1.36015892  B2=1.21444188  B3=1.10413951  B4=1.4525629  B5=1.09266345  B6=1.08609238  B7=1.09173233  B8=1.45479739  B9=1.52805285  B10=1.09451821  B11=1.09080178  B12=1.09087877  B13=1.08991354  B14=1.0904094  A1=125.92060132  A2=111.85001775  A3=119.83595233  A4=110.24449937  A5=108.03036056  A6=111.63806807  A7=121.24574976  A8=114.10808324  A9=108.67838901  A10=107.51352166  A11=110.05768271  A12=111.73728889  A13=110.83316181  D1=179.8544878  D2=-1.63170433  D3=-124.93035599  D4=-5.2695307  D5=114.36658625  D6=-179.91461089  D7=-110.80260399  D8=126.28992063  D9=11.03973846  D10=179.22391265  D11=-61.28661528  D12=59.44999706
	Table 3.  Methyl ethyl formamide: Rotational Constants (MHz) and Dipole Moments * (D).  ropt(1) = B3P86/6-31G(3d,3p), ropt(2) = B3LYP/cc-pVTZ.   ropt(1) ropt(2)   Expt [1]    A 6849 6736 Ar 6696.6(10)  B 2281 2273 Br 2326.212(7)  C 1921 1910 Cr 1932.123(5) |µa| 4.20 4.21 |µb| 0.27 0.35 |µc| 0.86 0.87 * Calculated by B3PW91/6-311+G(df,pd) method on ropt structures.
	[1] Qi Lou and R.K.Bohn, abstract TK11, OSU International Symposium on Molecular Spectroscopy, 1995.
	Formamide		N-Vinylformamide		N-Methylformamide		N-Dimethylformamide
	N-Ethylformamide
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 20 Jan 2014