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 CS2 (Carbon disulfide)

Other names
Carbon bisulfide; Carbon bisulphide; Carbon disulfide; Carbon sulfide; Carbon sulfide (CS2); Carbon sulphide; Carbon-disulphide-; Carbone; Carbonio; Dithiocarbonic anhydride; Kohlendisulfid; Koolstofdisulfide; NCI-C04591; Rcra waste number P022; Schwefelkohlenstoff; Solfuro di carbonio; Sulphocarbonic anhydride; UN 1131; Weeviltox; Wegla dwusiarczek;

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   306  
Energy 298.15K   264  
Atomization Enthalpy 298.15K x251x
Atomization Enthalpy 0K x256x
Entropy (298.15K) entropy x246x
Entropy at any temperature   246  
Integrated Heat Capacity integrated heat capacity x246x
Heat Capacity (Cp) Heat capacity x246x
Nuclear Repulsion Energy   267  
HOMO-LUMO Energies HOMO energies   260  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x240  
Internal Coordinates bond lengths bond angles x240x
Products of moments of inertia moments of inertia x246x
Rotational Constants rotational constants x250x
Point Group  253 
Vibrations Vibrational Frequencies vibrations x1004x
Vibrational Intensities  230 
Zero-point energies x251x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   169  
Dipole dipole x176x
Quadrupole quadrupole x170x
Polarizability polarizability x160x
Other results Spin   10  
Number of basis functions   38  
Conformations   1  
2015 06 10 17:36