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

All data (experiment and calculated) in the CCCBDB for C2H4N2S2 (Ethanedithioamide)

Other names
Dithiooxamide; Dithioxamide; Ethanedithioamide; Hydrorubeanic acid; Oxaldiimidic acid, dithio-; Oxamide, dithio-; Rubean; Rubeane; Rubeanic acid; RVK; USAF B-43; USAF ek-4394; USAF mk-6; ethanebis(thioamide);
INChI
InChI=1/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)

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   184  
Energy 298.15K   156  
Atomization Enthalpy 298.15K x152x
Atomization Enthalpy 0K  152 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity  153 
Nuclear Repulsion Energy   177  
HOMO-LUMO Energies HOMO energies   171  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  160  
Internal Coordinates bond lengths bond angles  160 
Products of moments of inertia moments of inertia  170 
Rotational Constants rotational constants  175 
Point Group  175 
Vibrations Vibrational Frequencies vibrations  172 
Vibrational Intensities  171 
Zero-point energies  172 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  150 
Quadrupole quadrupole  145 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   3  
Conformations   2 x