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 FClO (chlorosyl fluoride)

1907021335
INChI
InChI=1S/ClFO/c2-1-3

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   746  
Energy 298.15K   635  
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   724  
HOMO-LUMO Energies HOMO energies   640  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  734  
Internal Coordinates bond lengths bond angles  734 
Products of moments of inertia moments of inertia  724 
Rotational Constants rotational constants  732 
Point Group  748 
Vibrations Vibrational Frequencies vibrations fun. 731x
Vibrational Intensities  644 
Zero-point energies x731x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   420  
Dipole dipole  581 
Quadrupole quadrupole  480 
Polarizability polarizability  482 
Other results Spin   0  
Number of basis functions   38  
Conformations   1