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

All data (experiment and calculated) in the CCCBDB for CHClBr2 (Methane, dibromochloro-)

Other names
Chlorodibromomethane; Dibromochloromethane; Methane, chlorodibromo-; Monochlorodibromomethane; Dibromomonochloromethane; Chlorobromoform;
INChI
InChI=1S/CHBr2Cl/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      
Enthalpy 0K enthalpy of formation      
Energy 0K   261  
Energy 298.15K   8  
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   257  
HOMO-LUMO Energies HOMO energies   257  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  239  
Internal Coordinates bond lengths bond angles  239 
Products of moments of inertia moments of inertia  225 
Rotational Constants rotational constants  231 
Point Group  258 
Vibrations Vibrational Frequencies vibrations  230 
Vibrational Intensities  219 
Zero-point energies  230 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   144  
Dipole dipole  144 
Quadrupole quadrupole  140 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1