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

All data (experiment and calculated) in the CCCBDB for SO2Cl2 (Sulfuryl chloride)

Other names
Chlorosulfuric acid; Sulfonyl chloride; Sulfuric chloride; Sulfuric oxychloride; Sulfuryl chloride; Sulphuryl-chloride-; UN 1834; sulfuryl dichloride;
INChI
InChI=1/Cl2O2S/c1-5(2,3)4

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   215  
Energy 298.15K   181  
Atomization Enthalpy 298.15K x175x
Atomization Enthalpy 0K x184x
Entropy (298.15K) entropy x178x
Entropy at any temperature   178  
Integrated Heat Capacity integrated heat capacity x178x
Heat Capacity (Cp) Heat capacity x178x
Nuclear Repulsion Energy   196  
HOMO-LUMO Energies HOMO energies   188  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x178  
Internal Coordinates bond lengths bond angles x178x
Products of moments of inertia moments of inertia x186x
Rotational Constants rotational constants x191x
Point Group  193 
Vibrations Vibrational Frequencies vibrations x189x
Vibrational Intensities  187 
Zero-point energies x189x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole x157x
Quadrupole quadrupole  150 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1