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

All data (experiment and calculated) in the CCCBDB for B2H6 (Diborane)

Other names
Boron hydride; Diboron hexahydride; Boroethane; UN 1911;
INChI
InChI=1/2BH3/h2*1H3

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   296  
Energy 298.15K   261  
Atomization Enthalpy 298.15K x248x
Atomization Enthalpy 0K x261x
Entropy (298.15K) entropy x222x
Entropy at any temperature   222  
Integrated Heat Capacity integrated heat capacity x222x
Heat Capacity (Cp) Heat capacity x222x
Nuclear Repulsion Energy   253  
HOMO-LUMO Energies HOMO energies   231  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x224  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x241x
Rotational Constants rotational constants x246x
Point Group  247 
Vibrations Vibrational Frequencies vibrations x244x
Vibrational Intensities  227 
Zero-point energies x244x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   162  
Dipole dipole  169 
Quadrupole quadrupole  165 
Polarizability polarizability  102 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   6  
Conformations   1