return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for C2H4+ (Ethylene cation)

1907021335
INChI
InChI=1S/C2H4/c1-2/h1-2H2/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   887  
Energy 298.15K   616  
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   858  
HOMO-LUMO Energies HOMO energies   747  
Barriers to Internal Rotation internal rotation  266 
Geometries Cartesians  873  
Internal Coordinates bond lengths bond angles  873 
Products of moments of inertia moments of inertia  851 
Rotational Constants rotational constants  862 
Point Group  880 
Vibrations Vibrational Frequencies vibrations fun. 869x
Vibrational Intensities  958 
Zero-point energies  869 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   10  
Electronic States Electronic states x 0  
Electrostatics Atom charges   547  
Dipole dipole  659 
Quadrupole quadrupole  585 
Polarizability polarizability  580 
Other results Spin   876  
Number of basis functions   165  
Conformations   2 x