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

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

INChI
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2

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   214  
Energy 298.15K   10  
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   211  
HOMO-LUMO Energies HOMO energies   11  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  211  
Internal Coordinates bond lengths bond angles  211 
Products of moments of inertia moments of inertia  203 
Rotational Constants rotational constants  210 
Point Group  212 
Vibrations Vibrational Frequencies vibrations  11 
Vibrational Intensities  11 
Zero-point energies  11 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   9  
Dipole dipole  129 
Quadrupole quadrupole  129 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   0  
Conformations   1