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 SBr+ (Sulfur monobromide cation)

1907021335
INChI
InChI=1S/BrS/c1-2/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   637  
Energy 298.15K   10  
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   638  
HOMO-LUMO Energies HOMO energies   556  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  638  
Internal Coordinates bond lengths bond angles  638 
Products of moments of inertia moments of inertia  630 
Rotational Constants rotational constants  638 
Point Group  639 
Vibrations Vibrational Frequencies vibrations  631 
Vibrational Intensities  556 
Zero-point energies  631 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   428  
Electronic States Electronic states   0  
Electrostatics Atom charges   392  
Dipole dipole  526 
Quadrupole quadrupole  431 
Polarizability polarizability  417 
Other results Spin   638  
Number of basis functions   69  
Conformations   1