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

All data (experiment and calculated) in the CCCBDB for CH5N3S (Hydrazinecarbothioamide)

Other names
1-Amino-2-Thiourea; 1-Aminothiourea; 2-Thiosemicarbazide; Hydrazinecarbothioamide; Isothiosemicarbazide; N-Aminothiourea; Rcra waste number P116; Semicarbazide, 3-thio-; Semicarbazide, thio-; Thiocarbamoylhydrazine; Thiocarbamylhydrazine; Thiosemicarbazide; TSC; TSZ; USAF ek-1275;
INChI
InChI=1/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)

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   188  
Energy 298.15K   161  
Atomization Enthalpy 298.15K x158x
Atomization Enthalpy 0K  163 
Entropy (298.15K) entropy  160 
Entropy at any temperature   160  
Integrated Heat Capacity integrated heat capacity  160 
Heat Capacity (Cp) Heat capacity  160 
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   171  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  164  
Internal Coordinates bond lengths bond angles  164 
Products of moments of inertia moments of inertia  168 
Rotational Constants rotational constants  173 
Point Group  176 
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   149  
Dipole dipole  150 
Quadrupole quadrupole  144 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1