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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   1174  
Energy 298.15K   294  
Atomization Enthalpy 298.15K x272x
Atomization Enthalpy 0K x273x
Entropy (298.15K) entropy x243x
Entropy at any temperature   243  
Integrated Heat Capacity integrated heat capacity x243x
Heat Capacity (Cp) Heat capacity x243x
Nuclear Repulsion Energy   1134  
HOMO-LUMO Energies HOMO energies   980  
Barriers to Internal Rotation internal rotation x16x
Geometries Cartesians x1076  
Internal Coordinates bond lengths bond angles x1076x
Products of moments of inertia moments of inertia x1078x
Rotational Constants rotational constants x1092x
Point Group  1114 
Vibrations Vibrational Frequencies vibrations x1092x
Vibrational Intensities  927 
Zero-point energies x1092x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   597  
Dipole dipole x709x
Quadrupole quadrupole x638x
Polarizability polarizability x574x
Other results Spin   0  
Number of basis functions   38  
Diagnostics   6  
Conformations   2 x