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 COFCl (Carbonic chloride fluoride)

Other names
Carbonyl chloride fluoride; Carbonyl chlorofluoride; carbonic chloride 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      
Energy 0K   279  
Energy 298.15K   7  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   273  
HOMO-LUMO Energies HOMO energies   260  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  260  
Internal Coordinates bond lengths bond angles  260 
Products of moments of inertia moments of inertia  250 
Rotational Constants rotational constants  255 
Point Group  275 
Vibrations Vibrational Frequencies vibrations x1524x
Vibrational Intensities  241 
Zero-point energies x254x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   153  
Dipole dipole  157 
Quadrupole quadrupole  153 
Polarizability polarizability  142 
Other results Spin   0  
Number of basis functions   27  
Conformations   1  
2015 06 10 17:36