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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;
INChI
InChI=1/C2H4O2/c3-1-2-4/h1,4H,2H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   276  
Energy 298.15K   233  
Atomization Enthalpy 298.15K  208 
Atomization Enthalpy 0K  211 
Entropy (298.15K) entropy  196 
Entropy at any temperature   196  
Integrated Heat Capacity integrated heat capacity  196 
Heat Capacity (Cp) Heat capacity  196 
Nuclear Repulsion Energy   252  
HOMO-LUMO Energies HOMO energies   253  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  239  
Internal Coordinates bond lengths bond angles  239 
Products of moments of inertia moments of inertia  243 
Rotational Constants rotational constants  252 
Point Group  253 
Vibrations Vibrational Frequencies vibrations  245 
Vibrational Intensities  239 
Zero-point energies  245 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   160  
Dipole dipole x153x
Quadrupole quadrupole x148x
Polarizability polarizability  149 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   5  
Conformations   2 x