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

All data (experiment and calculated) in the CCCBDB for BS (boron sulfide)

Other names
Boron sulfide;

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   285  
Energy 298.15K   249  
Atomization Enthalpy 298.15K x241x
Atomization Enthalpy 0K x257x
Entropy (298.15K) entropy x233x
Entropy at any temperature   233  
Integrated Heat Capacity integrated heat capacity x233x
Heat Capacity (Cp) Heat capacity x233x
Nuclear Repulsion Energy   245  
HOMO-LUMO Energies HOMO energies   225  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x217  
Internal Coordinates bond lengths bond angles x217x
Products of moments of inertia moments of inertia x222x
Rotational Constants rotational constants x226x
Point Group  229 
Vibrations Vibrational Frequencies vibrations x226x
Vibrational Intensities  209 
Zero-point energies x226x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   175  
Dipole dipole  157 
Quadrupole quadrupole  160 
Polarizability polarizability  145 
Other results Spin   169  
Number of basis functions   5  
Diagnostics   6  
Conformations   1