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

All data (experiment and calculated) in the CCCBDB for O2 (Oxygen diatomic)

Other names
Dioxygen; Molecular oxygen; Oxygen; Oxygen molecule; Oxygen-16; UN 1072; UN 1073;
INChI
InChI=1/O2/c1-2

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 x    
Energy 0K   1264  
Energy 298.15K   309  
Atomization Enthalpy 298.15K x288x
Atomization Enthalpy 0K x293x
Entropy (298.15K) entropy x258x
Entropy at any temperature   258  
Integrated Heat Capacity integrated heat capacity x258x
Heat Capacity (Cp) Heat capacity x257x
Nuclear Repulsion Energy   1189  
HOMO-LUMO Energies HOMO energies   1152  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x1144  
Internal Coordinates bond lengths bond angles x1144x
Products of moments of inertia moments of inertia x1153x
Rotational Constants rotational constants x1166x
Point Group  1172 
Vibrations Vibrational Frequencies vibrations x1166x
Vibrational Intensities  1130 
Zero-point energies  1166 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 356  
Electrostatics Atom charges   629  
Dipole dipole x205x
Quadrupole quadrupole  677 
Polarizability polarizability x527x
Other results Spin   777  
Number of basis functions   61  
Diagnostics   6  
Conformations   1