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 C3H6S (Thietane)

Other names
Propane, 1,3-epithio-; Thiacyclobutane; Thietane; Trimethylene sulfide;

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   265  
Energy 298.15K   195  
Atomization Enthalpy 298.15K x188x
Atomization Enthalpy 0K  192 
Entropy (298.15K) entropy x178x
Entropy at any temperature   178  
Integrated Heat Capacity integrated heat capacity x178x
Heat Capacity (Cp) Heat capacity x178x
Nuclear Repulsion Energy   231  
HOMO-LUMO Energies HOMO energies   224  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  212  
Internal Coordinates bond lengths bond angles x212x
Products of moments of inertia moments of inertia x220x
Rotational Constants rotational constants x224x
Point Group  224 
Vibrations Vibrational Frequencies vibrations x5208x
Vibrational Intensities  232 
Zero-point energies  217 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   167  
Dipole dipole x193x
Quadrupole quadrupole x175x
Polarizability polarizability  157 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36