NH2CH2-C(=O)NH2
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Glycinamide
	Nitrogen nuclear quadrupole coiupling constants in glycinamide were determined by Alonso et al. [1].
	Calculation of the 14N nqcc's was made here on a molecular structure given by HF/aug-cc-pVTZ optimization.  Calculated nqcc's are compared with the experimental values in Tables 1 - 2.  Structure parameters are given in Table 3, rotational constants in Table 4.
	In Tables 1 and 2, 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 (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.  Nitrogen (amine) nqcc's in glycinamide (MHz).  Calculation was made on HF/aug-cc-pVTZ optimized molecular structure.     Calc Expt [1]     14N Xaa 2.272 2.1153(57) Xbb - 3.107 - 3.1128(56) Xcc 0.835 0.9976(56) Xab 1.630 Xac 0.402 Xbc - 2.522 RMS 0.130 (6.3 %) RSD 0.030 (1.3 %)   Xxx 2.815 Xyy 1.908 Xzz - 4.723 ETA - 0.192
	Table 2.  Nitrogen (amide) nqcc's in glycinamide (MHz).  Calculation was made on HF/aug-cc-pVTZ optimized molecular structure.     Calc Expt [1]     14N Xaa 1.668 1.5547(56) Xbb 1.916 1.9633(70) Xcc - 3.584 - 3.5179(70) Xab - 0.286 Xac 0.477 Xbc 0.379 RMS 0.080 (3.4 %) RSD 0.030 (1.3 %)   Xxx 1.552 Xyy 2.104 Xzz - 3.656 ETA 0.151
	Table 3.  Glycinamide: HF/aug-cc-pVTZ optimized structure parameters (Å and degrees).      O               C  1  B1  C  2  B2   1  A1  N  2  B3   1  A2  3  D1  0  H  4  B4   2  A3  1  D2  0  H  4  B5   2  A4  1  D3  0  H  3  B6   2  A5  1  D4  0  H  3  B7   2  A6  1  D5  0  N  3  B8   2  A7  1  D6  0  H  9  B9   3  A8  2  D7  0  H  9  B10 3  A9  2  D8  0  B1=1.19597182  B2=1.52123295  B3=1.34343369  B4=0.99046631  B5=0.98925622  B6=1.08307351  B7=1.08343066  B8=1.45100227  B9=0.99608691  B10=0.99762676  A1=120.35816039  A2=123.52369332  A3=118.65926840  A4=120.23374146  A5=105.55599643  A6=106.37060554  A7=114.08793067  A8=111.40727397  A9=111.74559300  D1=-178.90819935  D2=3.56324852  D3=176.04137501  D4=-74.95123434  D5=38.41576580  D6=165.52631204  D7=157.08068570  D8=-82.34789412
	Table 4.  Glycinamide: Rotational Constants (MHz), ropt = HF/aug-cc-pVTZ    ropt     Expt [1] A 9776. 9631.6898(23) B 4040. 3986.7822(11) C 2972. 2925.57833(82)
	[1]  E.R.Alonso, L.Kolesniková, Z.Kisiel, J.C.Guillemin, J.L.Alonso, Abstract RF09, 72nd ISMS, Champaign-Urbana, Illinois, 2017.
	"Glycinamide, a Glycine Precursor, Caught in the Gas Phase: A Laser-ablation Jet-cooled Rotational Study" E. R. Alonso, L. Kolesniková, E. Białkowska-Jaworska, Z. Kisiel, I. León, J.-C. Guillemin, and J. L. Alonso,The Astrophysical Journal, 2018, 861:70 (7pp).
	Acetamide		Glycolamide		Methylamine
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	Molecules/Nitrogen
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						Last Modified 1 Sept 2018