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

All data (experiment and calculated) in the CCCBDB for BeS (beryllium sulfide)

Other names
Beryllium sulfide; Beryllium sulfide (BeS);
INChI
InChI=1/Be.S

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   245  
Energy 298.15K   211  
Atomization Enthalpy 298.15K x202x
Atomization Enthalpy 0K x217x
Entropy (298.15K) entropy x190x
Entropy at any temperature   190  
Integrated Heat Capacity integrated heat capacity x190x
Heat Capacity (Cp) Heat capacity x190x
Nuclear Repulsion Energy   215  
HOMO-LUMO Energies HOMO energies   198  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x202  
Internal Coordinates bond lengths bond angles x202x
Products of moments of inertia moments of inertia x208x
Rotational Constants rotational constants x213x
Point Group  217 
Vibrations Vibrational Frequencies vibrations x212x
Vibrational Intensities  192 
Zero-point energies x212x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   144  
Dipole dipole  147 
Quadrupole quadrupole  141 
Polarizability polarizability  131 
Other results Spin   10  
Number of basis functions   5  
Diagnostics   5  
Conformations   1