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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   235  
Energy 298.15K   10  
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   234  
HOMO-LUMO Energies HOMO energies   229  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  229  
Internal Coordinates bond lengths bond angles x229x
Products of moments of inertia moments of inertia  212 
Rotational Constants rotational constants  220 
Point Group  235 
Vibrations Vibrational Frequencies vibrations  220 
Vibrational Intensities  211 
Zero-point energies  220 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   132  
Dipole dipole  132 
Quadrupole quadrupole  132 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   2 x