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

All data (experiment and calculated) in the CCCBDB for O (Oxygen atom)

Other names
Atomic oxygen; Oxygen; Oxygen atom; Oxygen(sup 3P); Oxygen, atomic; Photooxygen; Singlet oxygen;
INChI
InChI=1/O

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   911  
Energy 298.15K   359  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x345x
Entropy at any temperature   345  
Integrated Heat Capacity integrated heat capacity x345x
Heat Capacity (Cp) Heat capacity x345x
Nuclear Repulsion Energy   57  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  3  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants  0 
Point Group  761 
Vibrations Vibrational Frequencies vibrations  0 
Vibrational Intensities  0 
Zero-point energies x0x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   181  
Dipole dipole x153x
Quadrupole quadrupole  382 
Polarizability polarizability x167x
Other results Spin   693  
Number of basis functions   10  
Diagnostics   5  
Conformations   1