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

All data (experiment and calculated) in the CCCBDB for PS (phosphorus sulfide)

Other names
Phosphorus sulfide;
INChI
InChI=1/PS/c1-2

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   263  
Energy 298.15K   246  
Atomization Enthalpy 298.15K x240x
Atomization Enthalpy 0K x243x
Entropy (298.15K) entropy x232x
Entropy at any temperature   232  
Integrated Heat Capacity integrated heat capacity x232x
Heat Capacity (Cp) Heat capacity x232x
Nuclear Repulsion Energy   225  
HOMO-LUMO Energies HOMO energies   203  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x196  
Internal Coordinates bond lengths bond angles x196x
Products of moments of inertia moments of inertia x202x
Rotational Constants rotational constants x206x
Point Group  208 
Vibrations Vibrational Frequencies vibrations x205x
Vibrational Intensities  194 
Zero-point energies x205x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   166  
Dipole dipole  149 
Quadrupole quadrupole  153 
Polarizability polarizability  134 
Other results Spin   147  
Number of basis functions   31  
Diagnostics   6  
Conformations   1