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

All data (experiment and calculated) in the CCCBDB for C3H2N2 (Malononitrile)

Other names
Cyanoacetonitrile; Dicyanomethane; Dwumetylosulfotlenku; Malonic acid dinitrile; Malonic dinitrile; Malonitrile; Malonodinitrile; Malononitrile; Methane, dicyano-; Methylene cyanide; Methylenedinitrile; Nitril kyseliny malonove; Propanedinitrile; Propanedinitrite; Rcra waste number U149; UN 2647; USAF KF-19; USAF a-4600;
INChI
InChI=1/C3H2N2/c4-2-1-3-5/h1H2

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   248  
Energy 298.15K   215  
Atomization Enthalpy 298.15K x201x
Atomization Enthalpy 0K  198 
Entropy (298.15K) entropy  206 
Entropy at any temperature   206  
Integrated Heat Capacity integrated heat capacity  206 
Heat Capacity (Cp) Heat capacity  206 
Nuclear Repulsion Energy   244  
HOMO-LUMO Energies HOMO energies   244  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x229  
Internal Coordinates bond lengths bond angles x229x
Products of moments of inertia moments of inertia x234x
Rotational Constants rotational constants x239x
Point Group  240 
Vibrations Vibrational Frequencies vibrations x237x
Vibrational Intensities  232 
Zero-point energies x237x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   227  
Dipole dipole x168x
Quadrupole quadrupole  162 
Polarizability polarizability  167 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1