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

All data (experiment and calculated) in the CCCBDB for C4H2N2 (Fumaronitrile)

Other names
2-Butenedinitrile, (E)-; (E)-Butenedinitrile; (E)-CH(CN)CH(CN); Fumaric Nitrile; Fumarodinitrile; Fumaronitrile; Furmaronitrile; trans-1,2-Dicyanoethylene;
INChI
InChI=1/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   206  
Energy 298.15K   179  
Atomization Enthalpy 298.15K x174x
Atomization Enthalpy 0K  174 
Entropy (298.15K) entropy  161 
Entropy at any temperature   161  
Integrated Heat Capacity integrated heat capacity  161 
Heat Capacity (Cp) Heat capacity  161 
Nuclear Repulsion Energy   188  
HOMO-LUMO Energies HOMO energies   182  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  160  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  184 
Point Group  185 
Vibrations Vibrational Frequencies vibrations x181x
Vibrational Intensities  180 
Zero-point energies  181 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole  159 
Quadrupole quadrupole  154 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1