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

All data (experiment and calculated) in the CCCBDB for OCS (Carbonyl sulfide)

Other names
Carbon oxide sulfide; Carbon oxide sulfide (COS); Carbon oxysulfide; Carbonyl sulfide; Oxycarbon sulfide; UN 2204;
INChI
InChI=1/COS/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   274  
Energy 298.15K   231  
Atomization Enthalpy 298.15K x224x
Atomization Enthalpy 0K x233x
Entropy (298.15K) entropy x212x
Entropy at any temperature   212  
Integrated Heat Capacity integrated heat capacity x212x
Heat Capacity (Cp) Heat capacity x212x
Nuclear Repulsion Energy   237  
HOMO-LUMO Energies HOMO energies   231  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x209  
Internal Coordinates bond lengths bond angles x209x
Products of moments of inertia moments of inertia x215x
Rotational Constants rotational constants x220x
Point Group  222 
Vibrations Vibrational Frequencies vibrations x219x
Vibrational Intensities x203x
Zero-point energies x219x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   166  
Dipole dipole x161x
Quadrupole quadrupole x154x
Polarizability polarizability  140 
Other results Spin   6  
Number of basis functions   5  
Diagnostics   5  
Conformations   1