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

All data (experiment and calculated) in the CCCBDB for C4H4N- (pyrrolide anion)


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   374  
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   375  
HOMO-LUMO Energies HOMO energies   340  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  373  
Internal Coordinates bond lengths bond angles  373 
Products of moments of inertia moments of inertia  365 
Rotational Constants rotational constants  373 
Point Group  376 
Vibrations Vibrational Frequencies vibrations  370 
Vibrational Intensities  339 
Zero-point energies  370 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   223  
Dipole dipole  286 
Quadrupole quadrupole  247 
Polarizability polarizability  223 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1