return to home page

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

All data (experiment and calculated) in the CCCBDB for BrCl- (bromine chloride anion)

INChI
InChI=1S/BrCl/c1-2/q-1

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   224  
Energy 298.15K   10  
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   219  
HOMO-LUMO Energies HOMO energies   219  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  219  
Internal Coordinates bond lengths bond angles  219 
Products of moments of inertia moments of inertia  211 
Rotational Constants rotational constants  218 
Point Group  220 
Vibrations Vibrational Frequencies vibrations  218 
Vibrational Intensities  205 
Zero-point energies  218 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   116  
Dipole dipole  128 
Quadrupole quadrupole  126 
Polarizability polarizability  129 
Other results Spin   208  
Number of basis functions   4  
Diagnostics   1  
Conformations   1