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 CHOCH2OH (hydroxy acetaldehyde)

Other names
Glycolaldehyde; Glycolic aldehyde; Hydroxyacetaldehyde; Acetaldehyde, hydroxy-; Methylol formaldehyde; Monomethylolformaldehyde; Diose; 2-hydroxyacetaldehyde;

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   286  
Energy 298.15K   217  
Atomization Enthalpy 298.15K  195 
Atomization Enthalpy 0K  197 
Entropy (298.15K) entropy  181 
Entropy at any temperature   181  
Integrated Heat Capacity integrated heat capacity  181 
Heat Capacity (Cp) Heat capacity  181 
Nuclear Repulsion Energy   260  
HOMO-LUMO Energies HOMO energies   263  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  249  
Internal Coordinates bond lengths bond angles  249 
Products of moments of inertia moments of inertia  255 
Rotational Constants rotational constants  262 
Point Group  263 
Vibrations Vibrational Frequencies vibrations  4590 
Vibrational Intensities  268 
Zero-point energies  255 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   168  
Dipole dipole x182x
Quadrupole quadrupole x169x
Polarizability polarizability  165 
Other results Spin   0  
Number of basis functions   5  
Conformations   2 x
2015 06 10 17:36