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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   229  
Energy 298.15K   210  
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   225  
HOMO-LUMO Energies HOMO energies   226  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  225  
Internal Coordinates bond lengths bond angles  225 
Products of moments of inertia moments of inertia  217 
Rotational Constants rotational constants  225 
Point Group  226 
Vibrations Vibrational Frequencies vibrations  224 
Vibrational Intensities  220 
Zero-point energies  224 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   139  
Dipole dipole  138 
Quadrupole quadrupole  136 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   1  
Conformations   1