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

All data (experiment and calculated) in the CCCBDB for C5H4N4 (purine)

INChI
InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)

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   233  
Energy 298.15K   8  
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   232  
HOMO-LUMO Energies HOMO energies   232  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  232  
Internal Coordinates bond lengths bond angles  232 
Products of moments of inertia moments of inertia  220 
Rotational Constants rotational constants  226 
Point Group  233 
Vibrations Vibrational Frequencies vibrations  225 
Vibrational Intensities  225 
Zero-point energies  225 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   156  
Dipole dipole  156 
Quadrupole quadrupole  153 
Polarizability polarizability  156 
Other results Spin   0  
Number of basis functions   25  
Diagnostics   0  
Conformations   1