CH2OH-C(=O)NH2
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Glycolamide
		(alpha-hydroxyacetamide)
	Calculations of the nitrogen nqcc tensors in syn and anti conformers of glycolamide were made on molecular structures  given by HF/aug-cc-pVTZ optimization.  These calculated nqcc's are compared with the experimental results of Maris [1] in Tables 1 and 2.  Structure parameters are given in Table 3, rotational constants in Table 4.
	syn Conformer					anti Conformer
	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.
	Table 1.  Nitrogen nqcc's in syn-Glycolamide (MHz).  Calculation was made on HF/aug-cc-pVTZ optimized molecular strcuture.     Calc Expt. [1]     14N Xaa 2.069 2.3(3) Xbb - Xcc 6.130 5.8(1) Xbb 2.031 1.8 Xcc - 4.100 - 4.1 |Xab| 0.054 Xxx 1.992 Xyy 2.108 Xzz - 4.100
	Table 2.  Nitrogen nqcc's in anti-Glycolamide (MHz).  Calculation was made on HF/aug-cc-pVTZ optimized molecular strcuture.     Calc Expt. [1]     14N Xaa 1.731 1.7(2) Xbb - Xcc 5.714 5.6(1) Xbb 1.992 2.0 Xcc - 3.723 - 3.6 |Xab| 0.208 Xxx 1.616 Xyy 2.107 Xzz - 3.723
	Table 3.  Glycolamide: HF/aug-cc-pVTZ optimized syn and anti structure parameters (Å and degrees).  H  N,1,B1  C,2,B2,1,A1  O,3,B3,2,A2,1,D1,0  C,3,B4,2,A3,1,D2,0  H,2,B5,1,A4,3,D3,0  H,5,B6,3,A5,2,D4,0  H,5,B7,3,A6,2,D5,0  O,5,B8,3,A7,2,D6,0  H,9,B9,5,A8,3,D7,0 syn Conformer anti Conformer  B1=0.99093777  B2=1.34557196  B3=1.19517467  B4=1.51893517  B5=0.98896609  B6=1.08637991  B7=1.08637991  B8=1.38025795  B9=0.94562999  A1=118.94671364  A2=123.250949  A3=115.90686655  A4=119.04691083  A5=108.53726751  A6=108.53726751  A7=111.20291099  A8=108.09575811  D1=0.  D2=180.  D3=180.  D4=-58.34701161  D5=58.34701161  D6=180.  D7=0.  B1=0.9905804  B2=1.34032298  B3=1.19534569  B4=1.5167553  B5=0.98885036  B6=1.08345307  B7=1.08345307  B8=1.39918506  B9=0.93926109  A1=118.63958452  A2=124.04626032  A3=116.36384394  A4=120.45504844  A5=106.74757767  A6=106.74757767  A7=111.31338296  A8=110.5484103  D1=0.  D2=180.  D3=180.  D4=122.19090592  D5=-122.19090592  D6=0.  D7=180.
	Table 4.  Glycolamide:  Rotational Constants (MHz).  Calc = HF/aug-cc-pVTZ opt structure.    Calc    Expt [1] syn Conformer A 10748. 10454.260(6) B   4091.   4041.163(4) C   3018.   2972.083(5) anti Conformer A 10057.   9852.65(1) B   4201.   4125.174(3) C   3018.   2967.577(3)
	[1] A.Maris, PCCP, 6,2611(2004).
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	Molecules/Nitrogen
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						Last Modified 10 July 2017