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

All data (experiment and calculated) in the CCCBDB for HOCH2COOH (Hydroxyacetic acid)

Other names
Acetic acid, hydroxy-; Glycolic acid; a-Hydroxyacetic acid; Glycollic acid; Hydroxyethanoic acid; 2-Hydroxyacetic acid;
INChI
InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)

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   244  
Energy 298.15K   11  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   243  
HOMO-LUMO Energies HOMO energies   238  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  238  
Internal Coordinates bond lengths bond angles x238x
Products of moments of inertia moments of inertia  220 
Rotational Constants rotational constants  229 
Point Group  244 
Vibrations Vibrational Frequencies vibrations  228 
Vibrational Intensities  219 
Zero-point energies  228 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   137  
Dipole dipole  136 
Quadrupole quadrupole  134 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   2 x