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

All data (experiment and calculated) in the CCCBDB for HO2CCHNH2CH2OH (Serine)

Other names
D-Serine; a-Amino--hydroxypropionic acid;

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   317  
Energy 298.15K   9  
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  0 
Nuclear Repulsion Energy   317  
HOMO-LUMO Energies HOMO energies   303  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  305  
Internal Coordinates bond lengths bond angles  305 
Products of moments of inertia moments of inertia  297 
Rotational Constants rotational constants  304 
Point Group  318 
Vibrations Vibrational Frequencies vibrations  299 
Vibrational Intensities  299 
Zero-point energies  299 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   206  
Dipole dipole  264 
Quadrupole quadrupole  229 
Polarizability polarizability  206 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1