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

All data (experiment and calculated) in the CCCBDB for HBHHBH (Diborane(4) C2V)


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   274  
Energy 298.15K   8  
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   273  
HOMO-LUMO Energies HOMO energies   273  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  273  
Internal Coordinates bond lengths bond angles  273 
Products of moments of inertia moments of inertia  262 
Rotational Constants rotational constants  268 
Point Group  274 
Vibrations Vibrational Frequencies vibrations  267 
Vibrational Intensities  265 
Zero-point energies  267 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   159  
Dipole dipole  163 
Quadrupole quadrupole  160 
Polarizability polarizability  159 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1