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 HBS (hydrogen boron sulfide)

1907021335
Other names
Boron hydride sulfide; thioxoborane;
INChI
InChI=1S/BHS/c1-2/h1H

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      
Enthalpy 0K enthalpy of formation x    
Energy 0K   720  
Energy 298.15K   54  
Atomization Enthalpy 298.15K  33 
Atomization Enthalpy 0K x38x
Entropy (298.15K) entropy  26 
Entropy at any temperature   26  
Integrated Heat Capacity integrated heat capacity  26 
Heat Capacity (Cp) Heat capacity x26x
Nuclear Repulsion Energy   699  
HOMO-LUMO Energies HOMO energies   608  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x673  
Internal Coordinates bond lengths bond angles x673x
Products of moments of inertia moments of inertia x665x
Rotational Constants rotational constants x674x
Point Group  701 
Vibrations Vibrational Frequencies vibrations fun. 656x
Vibrational Intensities  819 
Zero-point energies  656 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   446  
Electronic States Electronic states x 0  
Electrostatics Atom charges   398  
Dipole dipole x561x
Quadrupole quadrupole  460 
Polarizability polarizability  479 
Other results Spin   0  
Number of basis functions   38  
Conformations   1