return to home page

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   224  
Energy 298.15K   211  
Atomization Enthalpy 298.15K x198x
Atomization Enthalpy 0K  199 
Entropy (298.15K) entropy x197x
Entropy at any temperature   197  
Integrated Heat Capacity integrated heat capacity  196 
Heat Capacity (Cp) Heat capacity  196 
Nuclear Repulsion Energy   208  
HOMO-LUMO Energies HOMO energies   201  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  185  
Internal Coordinates bond lengths bond angles x185x
Products of moments of inertia moments of inertia x198x
Rotational Constants rotational constants x203x
Point Group  204 
Vibrations Vibrational Frequencies vibrations x203x
Vibrational Intensities  202 
Zero-point energies x203x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   151  
Dipole dipole  152 
Quadrupole quadrupole  147 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1