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

All data (experiment and calculated) in the CCCBDB for C4H4N (pyrrolide 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   398  
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   399  
HOMO-LUMO Energies HOMO energies   353  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  394  
Internal Coordinates bond lengths bond angles  394 
Products of moments of inertia moments of inertia  388 
Rotational Constants rotational constants  394 
Point Group  400 
Vibrations Vibrational Frequencies vibrations  372 
Vibrational Intensities  350 
Zero-point energies  372 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   236  
Dipole dipole  300 
Quadrupole quadrupole  260 
Polarizability polarizability  221 
Other results Spin   399  
Number of basis functions   29  
Diagnostics   0  
Conformations   1