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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

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

All data (experiment and calculated) in the CCCBDB for C2H2O2 (Ethanedial)

Other names
1,2-Ethanedione; Biformal; Biformyl; Diformal; Diformyl; Ethandial; Ethane-1,2-dione; Ethanedial; Ethanedione; Glyoxal; Glyoxal aldehyde; Glyoxylaldehyde; Oxal; Oxalaldehyde;

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 x    
Energy 0K   259  
Energy 298.15K   221  
Atomization Enthalpy 298.15K x214x
Atomization Enthalpy 0K x214x
Entropy (298.15K) entropy x187x
Entropy at any temperature   187  
Integrated Heat Capacity integrated heat capacity x187x
Heat Capacity (Cp) Heat capacity x187x
Nuclear Repulsion Energy   216  
HOMO-LUMO Energies HOMO energies   212  
Barriers to Internal Rotation internal rotation x450x
Geometries Cartesians x189  
Internal Coordinates bond lengths bond angles x189x
Products of moments of inertia moments of inertia x205x
Rotational Constants rotational constants x209x
Point Group  208 
Vibrations Vibrational Frequencies vibrations x2472x
Vibrational Intensities  213 
Zero-point energies x206x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   163  
Dipole dipole  171 
Quadrupole quadrupole  165 
Polarizability polarizability  150 
Other results Spin   9  
Number of basis functions   7  
Conformations   1  
2015 06 10 17:36