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

All data (experiment and calculated) in the CCCBDB for CH2ClBr (Methane, bromochloro-)

Other names
Bromochloromethane; Chlorobromomethane; Monochloromonobromomethane; Methylene chlorobromide;
INChI
InChI=1S/CH2BrCl/c2-1-3/h1H2

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   230  
Energy 298.15K   7  
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   228  
HOMO-LUMO Energies HOMO energies   226  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  227  
Internal Coordinates bond lengths bond angles  227 
Products of moments of inertia moments of inertia  216 
Rotational Constants rotational constants  221 
Point Group  229 
Vibrations Vibrational Frequencies vibrations x221x
Vibrational Intensities  207 
Zero-point energies x221x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   130  
Dipole dipole  130 
Quadrupole quadrupole  127 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   1