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

All data (experiment and calculated) in the CCCBDB for C2H4O2 (1,3-dioxetane)

Other names
formaldehyde dimer; 1,3-dioxetane;
INChI
InChI=1S/C2H4O2/c1-3-2-4-1/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      
Enthalpy 0K enthalpy of formation      
Energy 0K   208  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   203  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  203  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  197 
Rotational Constants rotational constants  203 
Point Group  204 
Vibrations Vibrational Frequencies vibrations  213 
Vibrational Intensities  204 
Zero-point energies  213 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   127  
Dipole dipole  126 
Quadrupole quadrupole  124 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   0  
Conformations   1