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

All data (experiment and calculated) in the CCCBDB for BCl- (boron monochloride anion)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   240  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  6 
Atomization Enthalpy 0K  197 
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   234  
HOMO-LUMO Energies HOMO energies   233  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  234  
Internal Coordinates bond lengths bond angles  234 
Products of moments of inertia moments of inertia  226 
Rotational Constants rotational constants  233 
Point Group  235 
Vibrations Vibrational Frequencies vibrations  232 
Vibrational Intensities  218 
Zero-point energies  232 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   126  
Dipole dipole  138 
Quadrupole quadrupole  136 
Polarizability polarizability  139 
Other results Spin   219  
Number of basis functions   5  
Diagnostics   1  
Conformations   1