National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   238  
Energy 298.15K   197  
Atomization Enthalpy 298.15K x190x
Atomization Enthalpy 0K  194 
Entropy (298.15K) entropy  179 
Entropy at any temperature   179  
Integrated Heat Capacity integrated heat capacity  179 
Heat Capacity (Cp) Heat capacity  179 
Nuclear Repulsion Energy   205  
HOMO-LUMO Energies HOMO energies   200  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  187  
Internal Coordinates bond lengths bond angles  187 
Products of moments of inertia moments of inertia x194x
Rotational Constants rotational constants x198x
Point Group  198 
Vibrations Vibrational Frequencies vibrations  3492 
Vibrational Intensities  201 
Zero-point energies  194 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  163 
Quadrupole quadrupole  156 
Polarizability polarizability  146 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36