return to home page

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

All data (experiment and calculated) in the CCCBDB for SOCl2 (thionyl chloride)

Other names
Sulfinyl chloride; Sulfur chloride oxide; Sulfurous dichloride; Sulfurous oxychloride; Thionyl dichloride; Sulfinyl dichloride; Sulfur oxychloride;
INChI
InChI=1/Cl2OS/c1-4(2)3

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   233  
Energy 298.15K   216  
Atomization Enthalpy 298.15K  196 
Atomization Enthalpy 0K  201 
Entropy (298.15K) entropy  194 
Entropy at any temperature   194  
Integrated Heat Capacity integrated heat capacity  194 
Heat Capacity (Cp) Heat capacity  194 
Nuclear Repulsion Energy   213  
HOMO-LUMO Energies HOMO energies   207  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x211  
Internal Coordinates bond lengths bond angles x211x
Products of moments of inertia moments of inertia x206x
Rotational Constants rotational constants x211x
Point Group  215 
Vibrations Vibrational Frequencies vibrations x210x
Vibrational Intensities  201 
Zero-point energies x210x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   128  
Dipole dipole  128 
Quadrupole quadrupole  126 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1