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 C2H4S (Thiirane)

Other names
2,3-Dihydrothiirene; Ethylene episulfide; Ethylene episulphide; Ethylene sulfide; Ethylene sulphide; Sulfurane; Thiacyclopropane; Thiirane; Thiirene, 2,3-dihydro-;

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 x    
Energy 0K   284  
Energy 298.15K   212  
Atomization Enthalpy 298.15K x205x
Atomization Enthalpy 0K x210x
Entropy (298.15K) entropy x193x
Entropy at any temperature   193  
Integrated Heat Capacity integrated heat capacity x193x
Heat Capacity (Cp) Heat capacity x193x
Nuclear Repulsion Energy   245  
HOMO-LUMO Energies HOMO energies   241  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x220  
Internal Coordinates bond lengths bond angles x220x
Products of moments of inertia moments of inertia x228x
Rotational Constants rotational constants x232x
Point Group  233 
Vibrations Vibrational Frequencies vibrations x3405x
Vibrational Intensities  240 
Zero-point energies x227x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   178  
Dipole dipole x195x
Quadrupole quadrupole x177x
Polarizability polarizability  159 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36