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

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


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   99  
Energy 298.15K   64  
Atomization Enthalpy 298.15K x61x
Atomization Enthalpy 0K x63x
Entropy (298.15K) entropy x37x
Entropy at any temperature   37  
Integrated Heat Capacity integrated heat capacity x37x
Heat Capacity (Cp) Heat capacity x37x
Nuclear Repulsion Energy   72  
HOMO-LUMO Energies HOMO energies   73  
Barriers to Internal Rotation internal rotation x13x
Geometries Cartesians  71  
Internal Coordinates bond lengths bond angles x70x
Products of moments of inertia moments of inertia x71x
Rotational Constants rotational constants x73x
Point Group  74 
Vibrations Vibrational Frequencies vibrations  71 
Vibrational Intensities  71 
Zero-point energies  71 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   58  
Dipole dipole x64x
Quadrupole quadrupole  62 
Polarizability polarizability  60 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   2  
Conformations   1