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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   215  
Energy 298.15K   201  
Atomization Enthalpy 298.15K x195x
Atomization Enthalpy 0K  200 
Entropy (298.15K) entropy  185 
Entropy at any temperature   185  
Integrated Heat Capacity integrated heat capacity  184 
Heat Capacity (Cp) Heat capacity  184 
Nuclear Repulsion Energy   184  
HOMO-LUMO Energies HOMO energies   177  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  166  
Internal Coordinates bond lengths bond angles  166 
Products of moments of inertia moments of inertia x171x
Rotational Constants rotational constants x175x
Point Group  176 
Vibrations Vibrational Frequencies vibrations  172 
Vibrational Intensities  171 
Zero-point energies  172 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  146 
Quadrupole quadrupole  141 
Polarizability polarizability  127 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   5  
Conformations   1