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

All data (experiment and calculated) in the CCCBDB for C4H9N (Pyrrolidine)

Other names
Azacyclopentane; Azolidine; Butylenimine; Perhydropyrrole; Prolamine; Pyrrole, tetrahydro-; Pyrrolidene; Pyrrolidine; Tetrahydropyrrole; Tetramethylenimine; UN 1922;
INChI
InChI=1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   239  
Energy 298.15K   212  
Atomization Enthalpy 298.15K x198x
Atomization Enthalpy 0K  199 
Entropy (298.15K) entropy x196x
Entropy at any temperature   196  
Integrated Heat Capacity integrated heat capacity  196 
Heat Capacity (Cp) Heat capacity  196 
Nuclear Repulsion Energy   223  
HOMO-LUMO Energies HOMO energies   217  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  199  
Internal Coordinates bond lengths bond angles x199x
Products of moments of inertia moments of inertia x212x
Rotational Constants rotational constants x218x
Point Group  219 
Vibrations Vibrational Frequencies vibrations x216x
Vibrational Intensities  215 
Zero-point energies x216x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   160  
Dipole dipole  162 
Quadrupole quadrupole  155 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1