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 CF2O (Carbonic difluoride)

Other names
Carbon difluoride oxide; Carbon fluoride oxide; Carbon fluoride oxide (COF2); Carbon oxyfluoride; Carbonic difluoride; Carbonyl difluoride; Carbonyl fluoride; Difluoroformaldehyde; Difluorooxomethane; Difluorophosgene; Fluophosgene; Fluoroformyl fluoride; Fluorophosgene; Rcra waste number U033; UN 2417;

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   290  
Energy 298.15K   223  
Atomization Enthalpy 298.15K x216x
Atomization Enthalpy 0K x216x
Entropy (298.15K) entropy x184x
Entropy at any temperature   184  
Integrated Heat Capacity integrated heat capacity x184x
Heat Capacity (Cp) Heat capacity x184x
Nuclear Repulsion Energy   243  
HOMO-LUMO Energies HOMO energies   236  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x213  
Internal Coordinates bond lengths bond angles x213x
Products of moments of inertia moments of inertia x232x
Rotational Constants rotational constants x236x
Point Group  236 
Vibrations Vibrational Frequencies vibrations x1404x
Vibrational Intensities x246x
Zero-point energies x234x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   177  
Dipole dipole x200x
Quadrupole quadrupole x129x
Polarizability polarizability  162 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36