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 C2N2 (Cyanogen)

Other names
Carbon nitride; Carbon nitride (C2N2); Cyanogen; Cyanogen (C2N2); Cyanogen gas; Cyanogene; Dicyan; Dicyanogen; Ethanedinitrile; NCCN; Nitriloacetonitrile; Oxalic acid dinitrile; Oxalic nitrile; Oxalonitrile; Oxalyl cyanide; Prussite; Rcra waste number P031; UN 1026;

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   546  
Energy 298.15K   54  
Atomization Enthalpy 298.15K x40x
Atomization Enthalpy 0K x40x
Entropy (298.15K) entropy x14x
Entropy at any temperature   14  
Integrated Heat Capacity integrated heat capacity x14x
Heat Capacity (Cp) Heat capacity x14x
Nuclear Repulsion Energy   516  
HOMO-LUMO Energies HOMO energies   440  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x481  
Internal Coordinates bond lengths bond angles x481x
Products of moments of inertia moments of inertia x482x
Rotational Constants rotational constants x492x
Point Group  516 
Vibrations Vibrational Frequencies vibrations x3437x
Vibrational Intensities  600 
Zero-point energies x491x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   278  
Dipole dipole x368x
Quadrupole quadrupole  320 
Polarizability polarizability x321x
Other results Spin   8  
Number of basis functions   38  
Conformations   1  
2015 06 10 17:36