CH2CH3N(H)C(=O)H
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in N-Ethylformamide cis-anticlinal
	Nitrogen nqcc's in N-ethylformamide were determined by Vaquero-Vara et al. [1].  Calculation of the nqcc's was made here on an optimized structure (ropt) given by HF/aug-cc-pVTZ optimization.  Calculated and experimental nqcc's are compared in Table 1.  Structure parameters are given in Table 2,  rotational constants 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 diagonal 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 nitrogen efg's/nqcc's.
	Table 1. 14N nqcc's in N-Ethylformamide (MHz).  Calculation was made on an ropt structure given by HF/aug-cc-pVTZ optimization.   Calc ropt Expt. [1]   14N Xaa 1.813 1.843(3) Xbb - 2.609 - 3.368(12) Xcc 0.796 1.525(11) Xab - 1.318 Xac 0.387 Xbc 2.245 RMS 0.608 (27. %) RSD 0.030 (1.3 %) Xxx 1.761 Xyy 2.276 Xzz - 4.037 ETA 0.127
	Table 2.  Molecular structure parameters, ropt = HF/aug-cc-pVTZ optimization. (Å and degrees).  C  O,1,B1  N,1,B2,2,A1  C,3,B3,1,A2,2,D1,0  C,4,B4,3,A3,1,D2,0  H,3,B5,1,A4,2,D3,0  H,1,B6,2,A5,3,D4,0  H,4,B7,3,A6,1,D5,0  H,4,B8,3,A7,1,D6,0  H,5,B9,4,A8,3,D7,0  H,5,B10,4,A9,3,D8,0  H,5,B11,4,A10,3,D9,0  B1=1.19103994  B2=1.34256512  B3=1.4450348  B4=1.52221478  B5=0.99392822  B6=1.09163344  B7=1.08416096  B8=1.08215884  B9=1.08307324  B10=1.0838261  B11=1.08423668  A1=125.08032824  A2=125.21388642  A3=113.02453609  A4=115.74950027  A5=121.8119924  A6=109.37629213  A7=107.71735278  A8=110.92224141  A9=110.34028025  A10=110.92515092  D1=179.115137  D2=-114.58715983  D3=0.48325282  D4=-179.87859817  D5=122.6987187  D6=7.15339199  D7=60.89039397  D8=-178.75013658  D9=-59.21239225
	Table 3. N-Ethylformamide.  Rotational constants (MHz):  ropt = HF/aug-cc-pVTZ.  Quantity in square brackets is held fixed in fit.     ropt     Expt. [1] A 19814. [192221] B   2376. 2378.124(1) C   2324. 2320.822(9)
	[1] V.Vaquero-Vara, V.Alstadt, T.P.Sewatsky, J.L.Claughton, I.A.Finneran, S.T.Shipman, B.H.Pate, and D.W.Pratt, J.Mol.Spectros. 335,102(2017).
	Formamide		Acetamide		Dimethylamine
	N-Methylacetamide			N-Ethylformamide trans-sc
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	Molecules/Nitrogen
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						Last Modified 6 July 2017