return to home page

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   173  
Energy 298.15K   160  
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   165  
HOMO-LUMO Energies HOMO energies   155  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  150  
Internal Coordinates bond lengths bond angles  150 
Products of moments of inertia moments of inertia  154 
Rotational Constants rotational constants  158 
Point Group  161 
Vibrations Vibrational Frequencies vibrations  159 
Vibrational Intensities  158 
Zero-point energies  159 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   141  
Dipole dipole  141 
Quadrupole quadrupole  137 
Polarizability polarizability  120 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1