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

All data (experiment and calculated) in the CCCBDB for C3H4O (Cyclopropanone)

Other names
Cyclopropanone;
INChI
InChI=1/C3H4O/c4-3-1-2-3/h1-2H2

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   254  
Energy 298.15K   223  
Atomization Enthalpy 298.15K x217x
Atomization Enthalpy 0K  218 
Entropy (298.15K) entropy x186x
Entropy at any temperature   186  
Integrated Heat Capacity integrated heat capacity x186x
Heat Capacity (Cp) Heat capacity x186x
Nuclear Repulsion Energy   213  
HOMO-LUMO Energies HOMO energies   210  
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  200 
Rotational Constants rotational constants  205 
Point Group  205 
Vibrations Vibrational Frequencies vibrations  202 
Vibrational Intensities  199 
Zero-point energies  202 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   166  
Dipole dipole x169x
Quadrupole quadrupole  162 
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1