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

All data (experiment and calculated) in the CCCBDB for B2 (Boron diatomic)

Other names
boron; boron dimer; diboron;

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   2048  
Energy 298.15K   280  
Atomization Enthalpy 298.15K x231x
Atomization Enthalpy 0K x672x
Entropy (298.15K) entropy x198x
Entropy at any temperature   198  
Integrated Heat Capacity integrated heat capacity x198x
Heat Capacity (Cp) Heat capacity x198x
Nuclear Repulsion Energy   2014  
HOMO-LUMO Energies HOMO energies   1836  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x1965  
Internal Coordinates bond lengths bond angles x1965x
Products of moments of inertia moments of inertia x1965x
Rotational Constants rotational constants x2003x
Point Group  2014 
Vibrations Vibrational Frequencies vibrations x2007x
Vibrational Intensities  1937 
Zero-point energies x2007x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 1343  
Electrostatics Atom charges   1157  
Dipole dipole  1364 
Quadrupole quadrupole  1244 
Polarizability polarizability  1040 
Other results Spin   1363  
Number of basis functions   58  
Diagnostics   6  
Conformations   1