National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.4. (XII.A.2.)

Compare Experimental Geometries - experimental data

Species Name
H2NCH2COOH Glycine
The following table lists the experimentally determined internal coordinates. Coordinate descriptions starting with "r" are bond lengths, starting with "a" are bond angles, and starting with "d" are dihedral angles. Atom numbers are the numbers on the picture of the molecule below to indicate which atoms are invloved in the bond or angle.
Units: bond lengths are in Å, angles are in degrees.
description Value Reference Comment Atom number
rCN 1.469 1995Kuchitsu(II/23)   4 5   
rCC 1.532 1995Kuchitsu(II/23)   1 4   
rCO 1.207 1995Kuchitsu(II/23)   1 2   
rCO 1.357 1995Kuchitsu(II/23)   1 3   
rOH 0.974 1995Kuchitsu(II/23) !assumed 3 6   
rNH 1.014 1995Kuchitsu(II/23) !assumed 5 9   
rCH 1.096 1995Kuchitsu(II/23) !assumed 4 7   
aCCN 113.0 1995Kuchitsu(II/23)   1 4 5  
aCCO 125.0 1995Kuchitsu(II/23)   2 1 4  
aCCO 111.5 1995Kuchitsu(II/23)   3 1 4  
aHOC 110.5 1995Kuchitsu(II/23)   1 3 6  
aHNC 113.3 1995Kuchitsu(II/23) !assumed 4 5 9  
aHNH 110.3 1995Kuchitsu(II/23) !assumed 9 5 10  
aHCH 107.0 1995Kuchitsu(II/23) !assumed 7 4 8  

picture of
References
squibreference
1995Kuchitsu(II/23) Kuchitsu (ed.), Landolt-Bornstein: Group II: Molecules and Radicals Volume 23: Structure Data for Free Polyatomic Molecules. Springer. Berlin. 1995