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 (Thiirane, methyl-)

Other names
1,2-Epithiopropane; 2-Methylthiacyclopropane; 2-Methylthiirane; Methylthiirane; Propane, 1,2-epithio-; Propene sulfide; Propylene episulfide; Propylene sulfide; Propylene sulphide; Thiirane, 2-methyl-; Thiirane, methyl-;

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   246  
Energy 298.15K   181  
Atomization Enthalpy 298.15K x176x
Atomization Enthalpy 0K  177 
Entropy (298.15K) entropy  169 
Entropy at any temperature   169  
Integrated Heat Capacity integrated heat capacity  169 
Heat Capacity (Cp) Heat capacity  169 
Nuclear Repulsion Energy   221  
HOMO-LUMO Energies HOMO energies   119  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  204  
Internal Coordinates bond lengths bond angles  204 
Products of moments of inertia moments of inertia x207x
Rotational Constants rotational constants x211x
Point Group  214 
Vibrations Vibrational Frequencies vibrations  4920 
Vibrational Intensities  220 
Zero-point energies  205 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   163  
Dipole dipole x188x
Quadrupole quadrupole  171 
Polarizability polarizability  152 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36