return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > All data for one species

All data (experiment and calculated) in the CCCBDB for FOO (Dioxygen monofluoride radical)

1907021335
Other names
Oxygen fluoride;
INChI
InChI=1S/FO2/c1-3-2

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   187  
Energy 298.15K   139  
Atomization Enthalpy 298.15K x92x
Atomization Enthalpy 0K x128x
Entropy (298.15K) entropy x74x
Entropy at any temperature   74  
Integrated Heat Capacity integrated heat capacity x74x
Heat Capacity (Cp) Heat capacity x74x
Nuclear Repulsion Energy   145  
HOMO-LUMO Energies HOMO energies   136  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x114  
Internal Coordinates bond lengths bond angles x114x
Products of moments of inertia moments of inertia x125x
Rotational Constants rotational constants x129x
Point Group  138 
Vibrations Vibrational Frequencies vibrations fun. 109x
Vibrational Intensities  167 
Zero-point energies x109x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   118  
Dipole dipole  95 
Quadrupole quadrupole  62 
Polarizability polarizability  129 
Other results Spin   114  
Number of basis functions   45  
Conformations   1