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

All data (experiment and calculated) in the CCCBDB for B (Boron atom)

Other names

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   1693  
Energy 298.15K   361  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x336x
Entropy at any temperature   336  
Integrated Heat Capacity integrated heat capacity x336x
Heat Capacity (Cp) Heat capacity x336x
Nuclear Repulsion Energy   59  
HOMO-LUMO Energies HOMO energies   217  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  4  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants  0 
Point Group  1558 
Vibrations Vibrational Frequencies vibrations  0 
Vibrational Intensities  0 
Zero-point energies x0x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 781  
Electrostatics Atom charges   180  
Dipole dipole x151x
Quadrupole quadrupole  634 
Polarizability polarizability x101x
Other results Spin   808  
Number of basis functions   32  
Diagnostics   5  
Conformations   1