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 anion)

1907021335
INChI
InChI=1S/HS3/c1-3-2/h1H/p-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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   347  
Energy 298.15K   309  
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   344  
HOMO-LUMO Energies HOMO energies   347  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  347  
Internal Coordinates bond lengths bond angles  347 
Products of moments of inertia moments of inertia  340 
Rotational Constants rotational constants  347 
Point Group  348 
Vibrations Vibrational Frequencies vibrations fun. 344x
Vibrational Intensities  314 
Zero-point energies  344 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   208  
Dipole dipole  219 
Quadrupole quadrupole  214 
Polarizability polarizability  255 
Other results Spin   346  
Number of basis functions   134  
Conformations   1