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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   246  
Energy 298.15K   231  
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   223  
HOMO-LUMO Energies HOMO energies   223  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  211  
Internal Coordinates bond lengths bond angles  211 
Products of moments of inertia moments of inertia  216 
Rotational Constants rotational constants  223 
Point Group  224 
Vibrations Vibrational Frequencies vibrations  219 
Vibrational Intensities  213 
Zero-point energies  219 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole x134x
Quadrupole quadrupole x134x
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   5  
Conformations   2 x