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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH3SSSCH3 (dimethyl trisulfide)

Other names
Trisulfide, dimethyl; 2,3,4-Trithiapentane; 1,3-Dimethyltrisulfane;
INChI
InChI=1/C2H6S3/c1-3-5-4-2/h1-2H3

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   219  
Energy 298.15K   209  
Atomization Enthalpy 298.15K  182 
Atomization Enthalpy 0K  180 
Entropy (298.15K) entropy  204 
Entropy at any temperature   204  
Integrated Heat Capacity integrated heat capacity  204 
Heat Capacity (Cp) Heat capacity  204 
Nuclear Repulsion Energy   215  
HOMO-LUMO Energies HOMO energies   215  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  215  
Internal Coordinates bond lengths bond angles  215 
Products of moments of inertia moments of inertia  208 
Rotational Constants rotational constants  215 
Point Group  216 
Vibrations Vibrational Frequencies vibrations  215 
Vibrational Intensities  211 
Zero-point energies  215 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   133  
Dipole dipole  133 
Quadrupole quadrupole  133 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   1  
Conformations   1