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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   227  
Energy 298.15K   214  
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   223  
HOMO-LUMO Energies HOMO energies   222  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x209  
Internal Coordinates bond lengths bond angles x209x
Products of moments of inertia moments of inertia x214x
Rotational Constants rotational constants x218x
Point Group  219 
Vibrations Vibrational Frequencies vibrations x218x
Vibrational Intensities  213 
Zero-point energies x218x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   217  
Dipole dipole x153x
Quadrupole quadrupole  149 
Polarizability polarizability  157 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   5  
Conformations   1