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

All data (experiment and calculated) in the CCCBDB for C4H7NO (2-Pyrrolidinone)

Other names
α-Pyrrolidinone; α-Pyrrolidone; γ-aminobutyric acid lactam; γ-Aminobutyric lactam; γ-Aminobutyrolactam; γ-Butyrolactam; 2-Oxopyrrolidine; 2-Oxypyrrolidine; 2-Pyrol; 2-Pyrol4-aminobutyric acid lactam; 2-Pyrrolidine; 2-Pyrrolidinone; 2-Pyrrolidone; 4-Aminobutyric acid lactam; Butanoic acid, 4-amino-; Butanoic acid, 4-amino-, lactam; Butyrolactam; Lactam; LAM; Pyrrolidon; Pyrrolidone; alpha-Pyrrolidinone; alpha-Pyrrolidone; gamma-aminobutyric acid lactam; gamma-Aminobutyric lactam; gamma-Aminobutyrolactam; gamma-Butyrolactam; pyrrolidin-2-one;
INChI
InChI=1/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)

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   209  
Energy 298.15K   189  
Atomization Enthalpy 298.15K x181x
Atomization Enthalpy 0K  191 
Entropy (298.15K) entropy  177 
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity  177 
Heat Capacity (Cp) Heat capacity  177 
Nuclear Repulsion Energy   202  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  179  
Internal Coordinates bond lengths bond angles  179 
Products of moments of inertia moments of inertia  186 
Rotational Constants rotational constants  192 
Point Group  200 
Vibrations Vibrational Frequencies vibrations  189 
Vibrational Intensities  188 
Zero-point energies  189 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  191 
Quadrupole quadrupole  188 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   4  
Conformations   1