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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;
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   296  
Energy 298.15K   270  
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   259  
HOMO-LUMO Energies HOMO energies   251  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x231  
Internal Coordinates bond lengths bond angles x231x
Products of moments of inertia moments of inertia x237x
Rotational Constants rotational constants x242x
Point Group  244 
Vibrations Vibrational Frequencies vibrations x242x
Vibrational Intensities  215 
Zero-point energies x242x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   175  
Dipole dipole x165x
Quadrupole quadrupole x159x
Polarizability polarizability  149 
Other results Spin   10  
Number of basis functions   35  
Diagnostics   6  
Conformations   1