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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C5H12S (Ethyl propyl sulfide)

Other names
1-(Ethylthio)propane; 3-Thiahexane; Ethyl n-propyl sulfide; sulfide, ethyl propyl; Ethyl propyl sulphide; Ethyl propyl thio ether; n-C3H7SC2H5; Propane, 1-(ethylthio)-; Propyl ethyl sulfide; Sulfide, ethyl propyl; ethyl(propyl)sulfane;

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   187  
Energy 298.15K   152  
Atomization Enthalpy 298.15K x147x
Atomization Enthalpy 0K x146x
Entropy (298.15K) entropy  148 
Entropy at any temperature   148  
Integrated Heat Capacity integrated heat capacity  148 
Heat Capacity (Cp) Heat capacity x148x
Nuclear Repulsion Energy   178  
HOMO-LUMO Energies HOMO energies   173  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  163  
Internal Coordinates bond lengths bond angles  163 
Products of moments of inertia moments of inertia  173 
Rotational Constants rotational constants  177 
Point Group  177 
Vibrations Vibrational Frequencies vibrations  8352 
Vibrational Intensities  182 
Zero-point energies  174 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole  155 
Quadrupole quadrupole  150 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36