return to home page

I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for SCl2 (Sulfur dichloride)

Other names
Sulfur chloride; Chlorine sulfide; Dichlorosulfane; Monosulfur dichloride; Sulfur(II) chloride; Chloride of sulfur; Chlorine sulfide; UN 1828; hypochlorous thioanhydride;
INChI
InChI=1/Cl2S/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      
Energy 0K   231  
Energy 298.15K   212  
Atomization Enthalpy 298.15K x194x
Atomization Enthalpy 0K  198 
Entropy (298.15K) entropy x191x
Entropy at any temperature   191  
Integrated Heat Capacity integrated heat capacity  191 
Heat Capacity (Cp) Heat capacity  191 
Nuclear Repulsion Energy   207  
HOMO-LUMO Energies HOMO energies   205  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x209  
Internal Coordinates bond lengths bond angles x209x
Products of moments of inertia moments of inertia x203x
Rotational Constants rotational constants x209x
Point Group  209 
Vibrations Vibrational Frequencies vibrations x208x
Vibrational Intensities  202 
Zero-point energies x208x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   132  
Dipole dipole x131x
Quadrupole quadrupole  130 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   5  
Conformations   1