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

All data (experiment and calculated) in the CCCBDB for BH2+ (Boron dihydride cation)


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   342  
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   343  
HOMO-LUMO Energies HOMO energies   343  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  343  
Internal Coordinates bond lengths bond angles  343 
Products of moments of inertia moments of inertia  335 
Rotational Constants rotational constants  343 
Point Group  344 
Vibrations Vibrational Frequencies vibrations  342 
Vibrational Intensities  305 
Zero-point energies  342 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   197  
Dipole dipole  268 
Quadrupole quadrupole  237 
Polarizability polarizability  200 
Other results Spin   0  
Number of basis functions   36  
Diagnostics   0  
Conformations   1