return to home page

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

All data (experiment and calculated) in the CCCBDB for BrCl (Bromine monochloride)

Other names
Bromine chloride; Bromochloride;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   246  
Energy 298.15K   218  
Atomization Enthalpy 298.15K x204x
Atomization Enthalpy 0K x205x
Entropy (298.15K) entropy x196x
Entropy at any temperature   196  
Integrated Heat Capacity integrated heat capacity x196x
Heat Capacity (Cp) Heat capacity x196x
Nuclear Repulsion Energy   222  
HOMO-LUMO Energies HOMO energies   215  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x222  
Internal Coordinates bond lengths bond angles x222x
Products of moments of inertia moments of inertia x218x
Rotational Constants rotational constants x221x
Point Group  224 
Vibrations Vibrational Frequencies vibrations x221x
Vibrational Intensities  211 
Zero-point energies x221x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   135  
Dipole dipole x138x
Quadrupole quadrupole  134 
Polarizability polarizability  136 
Other results Spin   9  
Number of basis functions   4  
Diagnostics   6  
Conformations   1