return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > All data for one species

All data (experiment and calculated) in the CCCBDB for HCS- (Thioformyl anion)

1907021335
INChI
InChI=1S/CHS/c1-2/h1H/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   311  
Energy 298.15K   292  
Atomization Enthalpy 298.15K  2 
Atomization Enthalpy 0K  208 
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   296  
HOMO-LUMO Energies HOMO energies   301  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  300  
Internal Coordinates bond lengths bond angles  298 
Products of moments of inertia moments of inertia  294 
Rotational Constants rotational constants  301 
Point Group  304 
Vibrations Vibrational Frequencies vibrations  297 
Vibrational Intensities  300 
Zero-point energies  297 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   9  
Electronic States Electronic states x 45  
Electrostatics Atom charges   176  
Dipole dipole  206 
Quadrupole quadrupole  195 
Polarizability polarizability  204 
Other results Spin   49  
Number of basis functions   50  
Conformations   1