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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   219  
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   218  
HOMO-LUMO Energies HOMO energies   216  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  217  
Internal Coordinates bond lengths bond angles  217 
Products of moments of inertia moments of inertia  206 
Rotational Constants rotational constants  211 
Point Group  219 
Vibrations Vibrational Frequencies vibrations x211x
Vibrational Intensities  197 
Zero-point energies x211x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   123  
Dipole dipole  123 
Quadrupole quadrupole  123 
Polarizability polarizability  123 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   1