return to home page

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

All data (experiment and calculated) in the CCCBDB for C3H4N2 (4H-Imidazole)


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   224  
Energy 298.15K   11  
Atomization Enthalpy 298.15K  8 
Atomization Enthalpy 0K  183 
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   221  
HOMO-LUMO Energies HOMO energies   21  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  221  
Internal Coordinates bond lengths bond angles  221 
Products of moments of inertia moments of inertia  212 
Rotational Constants rotational constants  220 
Point Group  222 
Vibrations Vibrational Frequencies vibrations  20 
Vibrational Intensities  20 
Zero-point energies  20 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   15  
Dipole dipole  134 
Quadrupole quadrupole  132 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   1