National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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   363  
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   363  
HOMO-LUMO Energies HOMO energies   327  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  364  
Internal Coordinates bond lengths bond angles  364 
Products of moments of inertia moments of inertia  353 
Rotational Constants rotational constants  361 
Point Group  365 
Vibrations Vibrational Frequencies vibrations x2160x
Vibrational Intensities  328 
Zero-point energies x360x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   216  
Dipole dipole  285 
Quadrupole quadrupole  258 
Polarizability polarizability  218 
Other results Spin   0  
Number of basis functions   32  
Conformations   1  
2015 06 10 17:36