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

All data (experiment and calculated) in the CCCBDB for Be2 (Beryllium diatomic)

Other names
Beryllium; diberyllium;

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   984  
Energy 298.15K   31  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   980  
HOMO-LUMO Energies HOMO energies   875  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x971  
Internal Coordinates bond lengths bond angles x971x
Products of moments of inertia moments of inertia x947x
Rotational Constants rotational constants x970x
Point Group  982 
Vibrations Vibrational Frequencies vibrations  980 
Vibrational Intensities  961 
Zero-point energies  980 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 541  
Electrostatics Atom charges   565  
Dipole dipole x409x
Quadrupole quadrupole  621 
Polarizability polarizability  526 
Other results Spin   553  
Number of basis functions   35  
Diagnostics   6  
Conformations   1