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 C3H8 (Propane)

Other names
Dimethylmethane; Freon 290; Liquefied petroleum gas; Lpg; n-Propane; Propane; Propyl hydride; R 290; UN 1075; UN 1978;

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   306  
Energy 298.15K   237  
Atomization Enthalpy 298.15K x229x
Atomization Enthalpy 0K x228x
Entropy (298.15K) entropy x196x
Entropy at any temperature   196  
Integrated Heat Capacity integrated heat capacity x196x
Heat Capacity (Cp) Heat capacity x196x
Nuclear Repulsion Energy   260  
HOMO-LUMO Energies HOMO energies   259  
Barriers to Internal Rotation internal rotation  575 
Geometries Cartesians x223  
Internal Coordinates bond lengths bond angles x223x
Products of moments of inertia moments of inertia x238x
Rotational Constants rotational constants x242x
Point Group  242 
Vibrations Vibrational Frequencies vibrations x6453x
Vibrational Intensities  253 
Zero-point energies x239x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   191  
Dipole dipole x205x
Quadrupole quadrupole  189 
Polarizability polarizability x170x
Other results Spin   0  
Number of basis functions   6  
Conformations   1  
2015 06 10 17:36