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

1907021335
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=1S/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   212  
Energy 298.15K   208  
Atomization Enthalpy 298.15K x151x
Atomization Enthalpy 0K  151 
Entropy (298.15K) entropy  142 
Entropy at any temperature   142  
Integrated Heat Capacity integrated heat capacity  142 
Heat Capacity (Cp) Heat capacity x142x
Nuclear Repulsion Energy   201  
HOMO-LUMO Energies HOMO energies   198  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  177  
Internal Coordinates bond lengths bond angles  176 
Products of moments of inertia moments of inertia  197 
Rotational Constants rotational constants  202 
Point Group  202 
Vibrations Vibrational Frequencies vibrations  197 
Vibrational Intensities  206 
Zero-point energies  197 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Raman frequencies and intensities   0  
Electronic States Electronic states x 0  
Electrostatics Atom charges   173  
Dipole dipole x178x
Quadrupole quadrupole  172 
Polarizability polarizability x161x
Other results Spin   0  
Number of basis functions   5  
Conformations   1