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

All data (experiment and calculated) in the CCCBDB for B2H4 (Diborane(4) D2d)


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   286  
Energy 298.15K   9  
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   281  
HOMO-LUMO Energies HOMO energies   273  
Barriers to Internal Rotation internal rotation  6 
Geometries Cartesians  281  
Internal Coordinates bond lengths bond angles  281 
Products of moments of inertia moments of inertia  267 
Rotational Constants rotational constants  273 
Point Group  282 
Vibrations Vibrational Frequencies vibrations  272 
Vibrational Intensities  252 
Zero-point energies  272 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   163  
Dipole dipole  165 
Quadrupole quadrupole  159 
Polarizability polarizability  163 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1