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All data (experiment and calculated) in the CCCBDB for C2H5- (Ethyl anion)

1907021335
INChI
InChI=1S/C2H5/c1-2/h1H2,2H3/q-1

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   379  
Energy 298.15K   365  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   377  
HOMO-LUMO Energies HOMO energies   339  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  376  
Internal Coordinates bond lengths bond angles  376 
Products of moments of inertia moments of inertia  369 
Rotational Constants rotational constants  376 
Point Group  381 
Vibrations Vibrational Frequencies vibrations  371 
Vibrational Intensities  336 
Zero-point energies  371 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   237  
Dipole dipole  307 
Quadrupole quadrupole  277 
Polarizability polarizability  276 
Other results Spin   0  
Number of basis functions   71  
Conformations   1