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

All data (experiment and calculated) in the CCCBDB for C3H6S3 (Carbonotrithioic acid, dimethyl ester)

Other names
Carbonic acid, trithio-, dimethyl ester; Carbonotrithioic acid, dimethyl ester; Dimethyl trithiocarbonate; Dimethylester kyseliny trithiouhlicite; Trithiocarbonic acid dimethyl ester; dimethyl carbonotrithioate;
INChI
InChI=1/C3H6S3/c1-5-3(4)6-2/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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   163  
Energy 298.15K   148  
Atomization Enthalpy 298.15K x145x
Atomization Enthalpy 0K  149 
Entropy (298.15K) entropy  146 
Entropy at any temperature   146  
Integrated Heat Capacity integrated heat capacity  146 
Heat Capacity (Cp) Heat capacity  146 
Nuclear Repulsion Energy   157  
HOMO-LUMO Energies HOMO energies   151  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  142  
Internal Coordinates bond lengths bond angles  142 
Products of moments of inertia moments of inertia  150 
Rotational Constants rotational constants  153 
Point Group  155 
Vibrations Vibrational Frequencies vibrations  148 
Vibrational Intensities  148 
Zero-point energies  148 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole  138 
Quadrupole quadrupole  136 
Polarizability polarizability  120 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   3  
Conformations   1