National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

All data (experiment and calculated) in the CCCBDB for FO (Oxygen monofluoride)

Other names
Oxygen fluoride;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   596  
Energy 298.15K   58  
Atomization Enthalpy 298.15K x46x
Atomization Enthalpy 0K x49x
Entropy (298.15K) entropy x17x
Entropy at any temperature   17  
Integrated Heat Capacity integrated heat capacity x17x
Heat Capacity (Cp) Heat capacity x17x
Nuclear Repulsion Energy   562  
HOMO-LUMO Energies HOMO energies   453  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x517  
Internal Coordinates bond lengths bond angles x517x
Products of moments of inertia moments of inertia x521x
Rotational Constants rotational constants x531x
Point Group  560 
Vibrations Vibrational Frequencies vibrations x531x
Vibrational Intensities  653 
Zero-point energies x531x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   276  
Dipole dipole x382x
Quadrupole quadrupole  332 
Polarizability polarizability  316 
Other results Spin   560  
Number of basis functions   41  
Conformations   1  
2015 06 10 17:36