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 N2H2 (trans-diazine)

Other names
(E)-Diazene; E-diazine; t-diazine; diazine; diazene;

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   513  
Energy 298.15K   46  
Atomization Enthalpy 298.15K x35x
Atomization Enthalpy 0K x35x
Entropy (298.15K) entropy x1x
Entropy at any temperature   1  
Integrated Heat Capacity integrated heat capacity x1x
Heat Capacity (Cp) Heat capacity x1x
Nuclear Repulsion Energy   491  
HOMO-LUMO Energies HOMO energies   414  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x472  
Internal Coordinates bond lengths bond angles x472x
Products of moments of inertia moments of inertia x477x
Rotational Constants rotational constants x486x
Point Group  493 
Vibrations Vibrational Frequencies vibrations x2934x
Vibrational Intensities  625 
Zero-point energies x484x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   258  
Dipole dipole x289x
Quadrupole quadrupole  289 
Polarizability polarizability  301 
Other results Spin   0  
Number of basis functions   35  
Conformations   1  
2015 06 10 17:36