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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   189  
Energy 298.15K   178  
Atomization Enthalpy 298.15K x174x
Atomization Enthalpy 0K  174 
Entropy (298.15K) entropy  162 
Entropy at any temperature   162  
Integrated Heat Capacity integrated heat capacity  161 
Heat Capacity (Cp) Heat capacity  161 
Nuclear Repulsion Energy   171  
HOMO-LUMO Energies HOMO energies   164  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  144  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  163 
Rotational Constants rotational constants  167 
Point Group  168 
Vibrations Vibrational Frequencies vibrations x166x
Vibrational Intensities  165 
Zero-point energies  166 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  148 
Quadrupole quadrupole  145 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   4  
Conformations   1