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

All data (experiment and calculated) in the CCCBDB for C5H8O (Cyclopentanone)

Other names
Adipic ketone; Adipinketon; Cyclopentanone; Dumasin; Ketocyclopentane; Ketopentamethylene; UN 2245;
INChI
InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2

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 x    
Energy 0K   193  
Energy 298.15K   166  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K x162x
Entropy (298.15K) entropy x154x
Entropy at any temperature   154  
Integrated Heat Capacity integrated heat capacity x154x
Heat Capacity (Cp) Heat capacity x154x
Nuclear Repulsion Energy   187  
HOMO-LUMO Energies HOMO energies   181  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  162  
Internal Coordinates bond lengths bond angles x162x
Products of moments of inertia moments of inertia x179x
Rotational Constants rotational constants x184x
Point Group  184 
Vibrations Vibrational Frequencies vibrations  182 
Vibrational Intensities  181 
Zero-point energies  182 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole x158x
Quadrupole quadrupole  154 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1