National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

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      
Energy 0K   251  
Energy 298.15K   205  
Atomization Enthalpy 298.15K x191x
Atomization Enthalpy 0K  187 
Entropy (298.15K) entropy  196 
Entropy at any temperature   196  
Integrated Heat Capacity integrated heat capacity  196 
Heat Capacity (Cp) Heat capacity  196 
Nuclear Repulsion Energy   245  
HOMO-LUMO Energies HOMO energies   246  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x231  
Internal Coordinates bond lengths bond angles x231x
Products of moments of inertia moments of inertia x237x
Rotational Constants rotational constants x241x
Point Group  242 
Vibrations Vibrational Frequencies vibrations x3585x
Vibrational Intensities  250 
Zero-point energies x239x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   226  
Dipole dipole x175x
Quadrupole quadrupole  168 
Polarizability polarizability  174 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36