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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   169  
Energy 298.15K   155  
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   162  
HOMO-LUMO Energies HOMO energies   155  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  146  
Internal Coordinates bond lengths bond angles  146 
Products of moments of inertia moments of inertia  156 
Rotational Constants rotational constants  160 
Point Group  160 
Vibrations Vibrational Frequencies vibrations  159 
Vibrational Intensities  158 
Zero-point energies  159 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole  141 
Quadrupole quadrupole  138 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   3  
Conformations   2 x