return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for BS (boron sulfide)

1907021335
Other names
Boron sulfide;
INChI
InChI=1S/BS/c1-2

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   312  
Energy 298.15K   274  
Atomization Enthalpy 298.15K x29x
Atomization Enthalpy 0K x37x
Entropy (298.15K) entropy x27x
Entropy at any temperature   27  
Integrated Heat Capacity integrated heat capacity x27x
Heat Capacity (Cp) Heat capacity x27x
Nuclear Repulsion Energy   282  
HOMO-LUMO Energies HOMO energies   247  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x258  
Internal Coordinates bond lengths bond angles x257x
Products of moments of inertia moments of inertia x250x
Rotational Constants rotational constants x259x
Point Group  289 
Vibrations Vibrational Frequencies vibrations fun. har.258x
Vibrational Intensities  424 
Zero-point energies x258x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   164  
Dipole dipole  183 
Quadrupole quadrupole  175 
Polarizability polarizability  206 
Other results Spin   282  
Number of basis functions   44  
Conformations   1