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

All data (experiment and calculated) in the CCCBDB for CHFCl2 (fluorodichloromethane)

Other names
Methane, dichlorofluoro-; Dichlorofluoromethane; Dichloromonofluoromethane; Freon 21; Genetron 21; Monofluorodichloromethane; R 21; UN 1029;
INChI
InChI=1/CHCl2F/c2-1(3)4/h1H

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   244  
Energy 298.15K   207  
Atomization Enthalpy 298.15K x189x
Atomization Enthalpy 0K  194 
Entropy (298.15K) entropy x184x
Entropy at any temperature   184  
Integrated Heat Capacity integrated heat capacity  184 
Heat Capacity (Cp) Heat capacity  184 
Nuclear Repulsion Energy   221  
HOMO-LUMO Energies HOMO energies   222  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  222  
Internal Coordinates bond lengths bond angles  222 
Products of moments of inertia moments of inertia  217 
Rotational Constants rotational constants  224 
Point Group  223 
Vibrations Vibrational Frequencies vibrations  221 
Vibrational Intensities  217 
Zero-point energies  221 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   139  
Dipole dipole x144x
Quadrupole quadrupole  141 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1