return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for S3+ (Sulfur trimer cation)

1907021335
INChI
InChI=1S/S3/c1-3-2/q+1

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   594  
Energy 298.15K   533  
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   592  
HOMO-LUMO Energies HOMO energies   486  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  580  
Internal Coordinates bond lengths bond angles  580 
Products of moments of inertia moments of inertia  562 
Rotational Constants rotational constants  569 
Point Group  596 
Vibrations Vibrational Frequencies vibrations  564 
Vibrational Intensities  484 
Zero-point energies  564 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   351  
Dipole dipole  446 
Quadrupole quadrupole  379 
Polarizability polarizability  373 
Other results Spin   595  
Number of basis functions   134  
Conformations   1