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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;

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   272  
Energy 298.15K   247  
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   234  
HOMO-LUMO Energies HOMO energies   213  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x205  
Internal Coordinates bond lengths bond angles x205x
Products of moments of inertia moments of inertia x209x
Rotational Constants rotational constants x214x
Point Group  217 
Vibrations Vibrational Frequencies vibrations x213x
Vibrational Intensities  202 
Zero-point energies x213x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   172  
Dipole dipole  154 
Quadrupole quadrupole  156 
Polarizability polarizability  140 
Other results Spin   158  
Number of basis functions   6  
Diagnostics   6  
Conformations   1