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

All data (experiment and calculated) in the CCCBDB for C4H5N (Pyrrole)

Other names
1-Aza-2,4-cyclopentadiene; 1H-Pyrrole; Azole; Divinyleneimine; Divinylenimine; Imidole; Monopyrrole; Parzate; Pyrrol; Pyrrole;
INChI
InChI=1/C4H5N/c1-2-4-5-3-1/h1-5H

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   228  
Energy 298.15K   196  
Atomization Enthalpy 298.15K x189x
Atomization Enthalpy 0K x194x
Entropy (298.15K) entropy x176x
Entropy at any temperature   176  
Integrated Heat Capacity integrated heat capacity x176x
Heat Capacity (Cp) Heat capacity x176x
Nuclear Repulsion Energy   201  
HOMO-LUMO Energies HOMO energies   195  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x172  
Internal Coordinates bond lengths bond angles x172x
Products of moments of inertia moments of inertia x189x
Rotational Constants rotational constants x194x
Point Group  194 
Vibrations Vibrational Frequencies vibrations x191x
Vibrational Intensities  190 
Zero-point energies x191x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   160  
Dipole dipole x164x
Quadrupole quadrupole x157x
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1