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 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;

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   194  
Energy 298.15K   156  
Atomization Enthalpy 298.15K x153x
Atomization Enthalpy 0K  157 
Entropy (298.15K) entropy  155 
Entropy at any temperature   155  
Integrated Heat Capacity integrated heat capacity  155 
Heat Capacity (Cp) Heat capacity  155 
Nuclear Repulsion Energy   184  
HOMO-LUMO Energies HOMO energies   176  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  169  
Internal Coordinates bond lengths bond angles  169 
Products of moments of inertia moments of inertia  175 
Rotational Constants rotational constants  179 
Point Group  181 
Vibrations Vibrational Frequencies vibrations  4272 
Vibrational Intensities  185 
Zero-point energies  178 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   152  
Dipole dipole  156 
Quadrupole quadrupole  150 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36