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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C6N4 (Tetracyanoethylene)

Other names
Ethenetetracarbonitrile; Ethene, tetracyano-; Ethylenetetracarbonitrile; Tetracyanoethene; TCNE; 1,1,2,2-Tetracyanoethene; 1,1,2,2-Tetracyanoethylene; Ethylene, tetracyano-; 1,1,2,2-Ethylenetetracarbonitrile;
INChI
InChI=1S/C6N4/c7-1-5(2-8)6(3-9)4-10

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   256  
Energy 298.15K   9  
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   257  
HOMO-LUMO Energies HOMO energies   254  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  257  
Internal Coordinates bond lengths bond angles  257 
Products of moments of inertia moments of inertia  243 
Rotational Constants rotational constants  250 
Point Group  258 
Vibrations Vibrational Frequencies vibrations  248 
Vibrational Intensities  239 
Zero-point energies  248 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   168  
Dipole dipole  224 
Quadrupole quadrupole  197 
Polarizability polarizability  168 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   1