return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for CF2Cl (difluorochloromethyl radical)

1907021335
Other names
Chlorodifluoromethyl; Methyl, chlorodifluoro-;
INChI
InChI=1S/CClF2/c2-1(3)4

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      
Energy 0K   659  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   660  
HOMO-LUMO Energies HOMO energies   564  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  655  
Internal Coordinates bond lengths bond angles  14 
Products of moments of inertia moments of inertia  647 
Rotational Constants rotational constants  655 
Point Group  661 
Vibrations Vibrational Frequencies vibrations fun. 644x
Vibrational Intensities  559 
Zero-point energies  644 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   421  
Electronic States Electronic states x 0  
Electrostatics Atom charges   380  
Dipole dipole  510 
Quadrupole quadrupole  419 
Polarizability polarizability  410 
Other results Spin   660  
Number of basis functions   35  
Conformations   1