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

All data (experiment and calculated) in the CCCBDB for C4H5N (2H-pyrrole)

INChI
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-3H,4H2

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   8  
Energy 298.15K   1  
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   8  
HOMO-LUMO Energies HOMO energies   8  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  8  
Internal Coordinates bond lengths bond angles  7 
Products of moments of inertia moments of inertia  7 
Rotational Constants rotational constants  8 
Point Group  9 
Vibrations Vibrational Frequencies vibrations  7 
Vibrational Intensities  7 
Zero-point energies  7 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   4  
Dipole dipole  5 
Quadrupole quadrupole  2 
Polarizability polarizability  5 
Other results Spin   0  
Number of basis functions   1  
Diagnostics   0  
Conformations   1