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

All data (experiment and calculated) in the CCCBDB for BH2 (boron dihydride)

Other names
BH2 Radical; Borane(2); Boron dihydride;

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   326  
Energy 298.15K   289  
Atomization Enthalpy 298.15K x284x
Atomization Enthalpy 0K x292x
Entropy (298.15K) entropy x245x
Entropy at any temperature   245  
Integrated Heat Capacity integrated heat capacity x245x
Heat Capacity (Cp) Heat capacity x245x
Nuclear Repulsion Energy   279  
HOMO-LUMO Energies HOMO energies   273  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x232  
Internal Coordinates bond lengths bond angles x232x
Products of moments of inertia moments of inertia x252x
Rotational Constants rotational constants x256x
Point Group  258 
Vibrations Vibrational Frequencies vibrations  256 
Vibrational Intensities  230 
Zero-point energies  256 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   189  
Dipole dipole  170 
Quadrupole quadrupole  175 
Polarizability polarizability  156 
Other results Spin   187  
Number of basis functions   36  
Diagnostics   6  
Conformations   1