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 H2CS3 (thiocarbonic acid)

1907021335
Other names
Carbonotrithioic acid; Thioxanthic acid; Trithiocarbonic acid;
INChI
InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)

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   6  
Energy 298.15K   0  
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   6  
HOMO-LUMO Energies HOMO energies   6  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  6  
Internal Coordinates bond lengths bond angles  6 
Products of moments of inertia moments of inertia  6 
Rotational Constants rotational constants  6 
Point Group  7 
Vibrations Vibrational Frequencies vibrations fun. 6x
Vibrational Intensities  6 
Zero-point energies  6 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states   0  
Electrostatics Atom charges   6  
Dipole dipole  6 
Quadrupole quadrupole  5 
Polarizability polarizability  6 
Other results Spin   0  
Number of basis functions   0  
Conformations   1