HCC-C(=O)-NH2
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Propiolamide
	Calculation of the nitrogen nqcc's in propiolamide was made here on molecular structures given by HF/6-311++G(3df,3pd) and HF/aug-cc-pVTZ(G03) optimizations, with Cs symmetry assumed.  These are compared with the experimental nqcc's [1] 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 nitrogen efg's/nqcc's.
	Table 1.  14N nqcc's in Propiolamide (MHz).  Calculation was made on the (1) HF/6-311++G(3df,3pd) and (2) HF/aug-cc-pVTZ(G03) optimized structures.     Calc. (1) Calc. (2) Expt. [1]     Xaa 1.897 1.893 1.85(14) Xbb 2.085 2.085 1.97(8) Xcc - 3.982 - 3.978 - 3.82(8) |Xab| 0.106 0.109   RMS 0.118 (4.6 %) 0.116 (4.5 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 1.849 1.844 Xyy 2.133 2.134 Xzz - 3.982 - 3.978 ETA 0.0713 0.0729
	Table 2.  Propiolamide.  Molecular structure parameters (Å and degrees).   ropt (1) = HF/6-311++G(3df,3pd) optimization. ropt (2) = HF/aug-cc-pVTZ(G03) optimization.   Point Group: Cs  C  O,1,B1  N,1,B2,2,A1  H,3,B3,1,A2,2,D1,0  H,3,B4,1,A3,2,D2,0  C,1,B5,2,A4,3,D3,0  C,6,B6,2,A5,1,D4,0  H,7,B7,3,A6,1,D5,0      ropt (1)      ropt (2)  B1=1.1866456  B2=1.3459237  B3=0.99123019  B4=0.98889444  B5=1.46927606  B6=1.17986  B7=1.05448465  A1=124.17445886  A2=118.43762231  A3=121.62714349  A4=122.00173871  A5=154.41298543  A6=159.76537472  D1=0.  D2=180.  D3=180.  D4=180.  D5=180.  B1=1.18825324  B2=1.34630552  B3=0.99104866  B4=0.98861777  B5=1.46903403  B6=1.18008682  B7=1.05446413  A1=124.17141716  A2=118.46896821  A3=121.59883644  A4=122.03592832  A5=154.32250622  A6=159.77220779  D1=0.  D2=180.  D3=180.  D4=180.  D5=180.
	Table 3.  Propiolamide.  Rotational Constants (MHz).  Normal Species.   ropt (1) = HF/6-311++G(3df,3pd) optimization. ropt (2) = HF/aug-cc-pVTZ(G03) optimization.     Calc. ropt (1) Calc. ropt (2)    Expt. [1] A   11774.6   11758.0 11417.938(5) B     4203.6     4202.6   4135.483(2) C     3097.7     3096.0   3032.595(2)
	[1] G.B.Little and M.C.L.Gerry, J.Mol.Spectrosc. 71,321(1978).
	Formamide		Acetamide		N-Ethylformamide
	N-Acetylglycine			Propionamide
	N-Methylacetamide			N-Methylpropionamide
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 26 March 2015