National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C2H3NO3 (Oxamic acid)

Other names
Acetic acid, aminooxo-; Formic acid, (aminocarbonyl)-; Formic acid, carbamoyl-; Glycine, 2-oxo-; Glyoxylic acid, amino-; OA; Oxalamic acid; Oxalic acid monoamide; Oxamate; Oxamate, (aminocarbonyl)-; Oxamic acid; Oxamidic acid; 2-amino-2-oxoacetic acid;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   434  
Energy 298.15K   209  
Atomization Enthalpy 298.15K x193x
Atomization Enthalpy 0K  351 
Entropy (298.15K) entropy  183 
Entropy at any temperature   183  
Integrated Heat Capacity integrated heat capacity  183 
Heat Capacity (Cp) Heat capacity  183 
Nuclear Repulsion Energy   418  
HOMO-LUMO Energies HOMO energies   250  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  398  
Internal Coordinates bond lengths bond angles  398 
Products of moments of inertia moments of inertia  405 
Rotational Constants rotational constants  416 
Point Group  422 
Vibrations Vibrational Frequencies vibrations x8883x
Vibrational Intensities  433 
Zero-point energies x423x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   286  
Dipole dipole  337 
Quadrupole quadrupole  281 
Polarizability polarizability  273 
Other results Spin   0  
Number of basis functions   8  
Conformations   2 x
2015 06 10 17:36