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 ClS2 (Sulfur chloride)

1907021335
Other names
Sulfur chloride;
INChI
InChI=1S/ClS2/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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   245  
Energy 298.15K   226  
Atomization Enthalpy 298.15K x168x
Atomization Enthalpy 0K x175x
Entropy (298.15K) entropy x160x
Entropy at any temperature   160  
Integrated Heat Capacity integrated heat capacity x160x
Heat Capacity (Cp) Heat capacity x160x
Nuclear Repulsion Energy   206  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x186  
Internal Coordinates bond lengths bond angles x185x
Products of moments of inertia moments of inertia x189x
Rotational Constants rotational constants x193x
Point Group  197 
Vibrations Vibrational Frequencies vibrations fun. 187x
Vibrational Intensities  230 
Zero-point energies x187x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole  142 
Quadrupole quadrupole  145 
Polarizability polarizability  159 
Other results Spin   159  
Number of basis functions   11  
Conformations   1