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

All data (experiment and calculated) in the CCCBDB for C4H4O2 (2-Oxetanone, 4-methylene-)

Other names
2-Oxetanone, 4-methylene-; 3-Butenoic acid, 3-hydroxy-, β-lactone; 4-Methylene-2-oxetanone; Diketen; Diketene; Ethenone, dimer; Ketene dimer; Vinylaceto-β-lactone; 4-methyleneoxetan-2-one;
INChI
InChI=1/C4H4O2/c1-3-2-4(5)6-3/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   189  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x159x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  150 
Entropy at any temperature   150  
Integrated Heat Capacity integrated heat capacity  150 
Heat Capacity (Cp) Heat capacity x150x
Nuclear Repulsion Energy   183  
HOMO-LUMO Energies HOMO energies   176  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  156  
Internal Coordinates bond lengths bond angles  156 
Products of moments of inertia moments of inertia  174 
Rotational Constants rotational constants  179 
Point Group  179 
Vibrations Vibrational Frequencies vibrations  175 
Vibrational Intensities  174 
Zero-point energies  175 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole  156 
Quadrupole quadrupole  151 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1