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

All data (experiment and calculated) in the CCCBDB for C4N2 (2-Butynedinitrile)

Other names
1,2-Dicyanoacetylene; 2-Butynedinitrile; Acetylenedicarbonitrile; Dicyanoacetylene; Dicyanoethyne; NCC#CCN; Sous-azote de carbone; but-2-ynedinitrile;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   202  
Energy 298.15K   183  
Atomization Enthalpy 298.15K x178x
Atomization Enthalpy 0K x176x
Entropy (298.15K) entropy x165x
Entropy at any temperature   165  
Integrated Heat Capacity integrated heat capacity x165x
Heat Capacity (Cp) Heat capacity x165x
Nuclear Repulsion Energy   185  
HOMO-LUMO Energies HOMO energies   175  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x155  
Internal Coordinates bond lengths bond angles x155x
Products of moments of inertia moments of inertia  173 
Rotational Constants rotational constants  178 
Point Group  182 
Vibrations Vibrational Frequencies vibrations x178x
Vibrational Intensities  175 
Zero-point energies x178x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   152  
Dipole dipole  151 
Quadrupole quadrupole  147 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   4  
Conformations   1