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

All data (experiment and calculated) in the CCCBDB for C3H4N2 (2H-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   9  
Energy 298.15K   0  
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   9  
HOMO-LUMO Energies HOMO energies   9  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  9  
Internal Coordinates bond lengths bond angles  9 
Products of moments of inertia moments of inertia  9 
Rotational Constants rotational constants  9 
Point Group  10 
Vibrations Vibrational Frequencies vibrations  9 
Vibrational Intensities  9 
Zero-point energies  9 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   7  
Dipole dipole  6 
Quadrupole quadrupole  8 
Polarizability polarizability  8 
Other results Spin   0  
Number of basis functions   1  
Diagnostics   0  
Conformations   1