return to home page

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;
INChI
InChI=1/CS2/c2-1-3

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   286  
Energy 298.15K   269  
Atomization Enthalpy 298.15K x256x
Atomization Enthalpy 0K x260x
Entropy (298.15K) entropy x252x
Entropy at any temperature   252  
Integrated Heat Capacity integrated heat capacity x252x
Heat Capacity (Cp) Heat capacity x252x
Nuclear Repulsion Energy   249  
HOMO-LUMO Energies HOMO energies   240  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x221  
Internal Coordinates bond lengths bond angles x221x
Products of moments of inertia moments of inertia x229x
Rotational Constants rotational constants x233x
Point Group  234 
Vibrations Vibrational Frequencies vibrations x232x
Vibrational Intensities  205 
Zero-point energies x232x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   169  
Dipole dipole x160x
Quadrupole quadrupole x156x
Polarizability polarizability  143 
Other results Spin   12  
Number of basis functions   35  
Diagnostics   6  
Conformations   1