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

All data (experiment and calculated) in the CCCBDB for C4H4N2 (Succinonitrile)

Other names
1,4-Butanedinitrile; 1,2-Dicyanoethane; Butanedinitrile; Deprelin; Dician; Dinile; Disuxyl; Ethane, 1,2-dicyano-; Ethylene cyanide; Ethylene dicyanide; Evanex; NCCH2CH2CN; s-Dicyanoethane; Succinic acid dinitrile; Succinic acid nitrile; Succinic dinitrile; Succinil; Succinodinitrile; Succinonitrile; Sukcinonitril; Suxil; sym-Dicyanoethane; USAF a-9442;
INChI
InChI=1/C4H4N2/c5-3-1-2-4-6/h1-2H2

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   209  
Energy 298.15K   181  
Atomization Enthalpy 298.15K x174x
Atomization Enthalpy 0K  176 
Entropy (298.15K) entropy  163 
Entropy at any temperature   163  
Integrated Heat Capacity integrated heat capacity  163 
Heat Capacity (Cp) Heat capacity  163 
Nuclear Repulsion Energy   193  
HOMO-LUMO Energies HOMO energies   183  
Barriers to Internal Rotation internal rotation  13 
Geometries Cartesians x163  
Internal Coordinates bond lengths bond angles x163x
Products of moments of inertia moments of inertia  184 
Rotational Constants rotational constants  189 
Point Group  190 
Vibrations Vibrational Frequencies vibrations x184x
Vibrational Intensities  183 
Zero-point energies  184 
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