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

All data (experiment and calculated) in the CCCBDB for Cl2CS (Thiophosgene)

Other names
Carbonothioic dichloride; Carbon chlorosulfide; Carbonic dichloride, thio-; Dichlorothiocarbonyl; Thiocarbonyl chloride; Thiocarbonyl dichloride; Phosgene, thio-; Thiocarbonic dichloride; Thiofosgen; Thiokarbonylchlorid; UN 2474; Dichlorothioformaldehyde;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   357  
Energy 298.15K   10  
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   358  
HOMO-LUMO Energies HOMO energies   321  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  358  
Internal Coordinates bond lengths bond angles  358 
Products of moments of inertia moments of inertia  347 
Rotational Constants rotational constants  355 
Point Group  359 
Vibrations Vibrational Frequencies vibrations x355x
Vibrational Intensities  319 
Zero-point energies x355x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   211  
Dipole dipole  283 
Quadrupole quadrupole  253 
Polarizability polarizability  211 
Other results Spin   0  
Number of basis functions   32  
Diagnostics   0  
Conformations   1