return to home page

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

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

INChI

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   275  
Energy 298.15K   7  
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   274  
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  261 
Rotational Constants rotational constants  265 
Point Group  275 
Vibrations Vibrational Frequencies vibrations  265 
Vibrational Intensities  265 
Zero-point energies  265 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   169  
Dipole dipole  169 
Quadrupole quadrupole  169 
Polarizability polarizability  169 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   1