return to home page

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

All data (experiment and calculated) in the CCCBDB for Be (Beryllium atom)

Other names
Beryllium; Beryllium-9; Glucinium; Glucinum; Rcra waste number P015; UN 1567;
INChI
InChI=1/Be

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   1068  
Energy 298.15K   265  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x263x
Entropy at any temperature   263  
Integrated Heat Capacity integrated heat capacity x263x
Heat Capacity (Cp) Heat capacity x263x
Nuclear Repulsion Energy   59  
HOMO-LUMO Energies HOMO energies   259  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  3  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants  0 
Point Group  1037 
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 0  
Electrostatics Atom charges   145  
Dipole dipole x143x
Quadrupole quadrupole  539 
Polarizability polarizability x285x
Other results Spin   10  
Number of basis functions   36  
Diagnostics   5  
Conformations   1