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 SeS (Selenium monosulfide)

1907021335
Other names
Selenium sulphide; Sulfur selenide; selenium monosulfide;
INChI
InChI=1S/SSe/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      
Enthalpy 0K enthalpy of formation      
Energy 0K   67  
Energy 298.15K   54  
Atomization Enthalpy 298.15K  3 
Atomization Enthalpy 0K  3 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   56  
HOMO-LUMO Energies HOMO energies   59  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x64  
Internal Coordinates bond lengths bond angles x58x
Products of moments of inertia moments of inertia x53x
Rotational Constants rotational constants x57x
Point Group  60 
Vibrations Vibrational Frequencies vibrations fun. har.57x
Vibrational Intensities  240 
Zero-point energies x57x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   29  
Dipole dipole  49 
Quadrupole quadrupole  44 
Polarizability polarizability  187 
Other results Spin   55  
Number of basis functions   36  
Conformations   1