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

All data (experiment and calculated) in the CCCBDB for C4H6O (Cyclobutanone)

Other names
Cyclobutanone;
INChI
InChI=1/C4H6O/c5-4-2-1-3-4/h1-3H2

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   221  
Energy 298.15K   189  
Atomization Enthalpy 298.15K x185x
Atomization Enthalpy 0K  187 
Entropy (298.15K) entropy  177 
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity  177 
Heat Capacity (Cp) Heat capacity x177x
Nuclear Repulsion Energy   208  
HOMO-LUMO Energies HOMO energies   214  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  182  
Internal Coordinates bond lengths bond angles x182x
Products of moments of inertia moments of inertia x200x
Rotational Constants rotational constants x205x
Point Group  215 
Vibrations Vibrational Frequencies vibrations x192x
Vibrational Intensities  191 
Zero-point energies x192x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   160  
Dipole dipole x166x
Quadrupole quadrupole x182x
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1