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 C2H6 (Ethane)

Other names
Bimethyl; Dimethyl; Ethane; Ethyl hydride; Methylmethane; UN 1035; UN 1961;

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   1182  
Energy 298.15K   286  
Atomization Enthalpy 298.15K x265x
Atomization Enthalpy 0K x266x
Entropy (298.15K) entropy x235x
Entropy at any temperature   235  
Integrated Heat Capacity integrated heat capacity x235x
Heat Capacity (Cp) Heat capacity x235x
Nuclear Repulsion Energy   1138  
HOMO-LUMO Energies HOMO energies   985  
Barriers to Internal Rotation internal rotation x400x
Geometries Cartesians x1082  
Internal Coordinates bond lengths bond angles x1082x
Products of moments of inertia moments of inertia x1085x
Rotational Constants rotational constants x1097x
Point Group  1120 
Vibrations Vibrational Frequencies vibrations x19710x
Vibrational Intensities  936 
Zero-point energies x1095x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   600  
Dipole dipole x715x
Quadrupole quadrupole x646x
Polarizability polarizability x586x
Other results Spin   0  
Number of basis functions   122  
Conformations   2 x
2015 06 10 17:36