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

All data (experiment and calculated) in the CCCBDB for S3- (Sulfur trimer anion)


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      
Energy 0K   322  
Energy 298.15K   8  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   321  
HOMO-LUMO Energies HOMO energies   321  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  321  
Internal Coordinates bond lengths bond angles  321 
Products of moments of inertia moments of inertia  315 
Rotational Constants rotational constants  321 
Point Group  322 
Vibrations Vibrational Frequencies vibrations  320 
Vibrational Intensities  284 
Zero-point energies  320 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   186  
Dipole dipole  190 
Quadrupole quadrupole  187 
Polarizability polarizability  174 
Other results Spin   320  
Number of basis functions   32  
Diagnostics   0  
Conformations   1