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

All data (experiment and calculated) in the CCCBDB for NH2CSNH2 (Thiourea)

Other names
β-Thiopseudourea; 2-Thiopseudourea; 2-Thiourea; Isothiourea; Pseudothiourea; Pseudourea, 2-thio-; Rcra waste number U219; Sulourea; Thiocarbamide; Thiocarbonic acid diamide; Thiomocovina; Thiourea; Thiuronium; THU; Urea, 2-thio-; USAF ek-497; Tsizp 34; UN 2877; Urea, thio-; beta-Thiopseudourea;
INChI
InChI=1/CH4N2S/c2-1(3)4/h(H4,2,3,4)

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   232  
Energy 298.15K   202  
Atomization Enthalpy 298.15K x195x
Atomization Enthalpy 0K  200 
Entropy (298.15K) entropy  184 
Entropy at any temperature   184  
Integrated Heat Capacity integrated heat capacity  184 
Heat Capacity (Cp) Heat capacity  184 
Nuclear Repulsion Energy   201  
HOMO-LUMO Energies HOMO energies   195  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  182  
Internal Coordinates bond lengths bond angles  182 
Products of moments of inertia moments of inertia x187x
Rotational Constants rotational constants x192x
Point Group  193 
Vibrations Vibrational Frequencies vibrations  188 
Vibrational Intensities  187 
Zero-point energies  188 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  157 
Quadrupole quadrupole  150 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1