return to home page

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

All data (experiment and calculated) in the CCCBDB for C3H3N2 (imidazolyl radical)


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   393  
Energy 298.15K   10  
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   394  
HOMO-LUMO Energies HOMO energies   345  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  385  
Internal Coordinates bond lengths bond angles  385 
Products of moments of inertia moments of inertia  377 
Rotational Constants rotational constants  385 
Point Group  395 
Vibrations Vibrational Frequencies vibrations  380 
Vibrational Intensities  342 
Zero-point energies  380 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   235  
Dipole dipole  290 
Quadrupole quadrupole  259 
Polarizability polarizability  222 
Other results Spin   394  
Number of basis functions   29  
Diagnostics   0  
Conformations   1