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 ClSO (Sulfur chloride oxide)

1907021335
Other names
Chlorothionyl;
INChI
InChI=1S/ClOS/c1-3-2

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   664  
Energy 298.15K   643  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
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   645  
HOMO-LUMO Energies HOMO energies   577  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  666  
Internal Coordinates bond lengths bond angles  666 
Products of moments of inertia moments of inertia  658 
Rotational Constants rotational constants  666 
Point Group  666 
Vibrations Vibrational Frequencies vibrations fun. 666x
Vibrational Intensities  581 
Zero-point energies  666 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   398  
Dipole dipole  521 
Quadrupole quadrupole  433 
Polarizability polarizability  430 
Other results Spin   666  
Number of basis functions   33  
Conformations   1