return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > All data for one species

All data (experiment and calculated) in the CCCBDB for N2H2 ((Z)-Diazene)

1907021335
Other names
cis-diazine;
INChI
InChI=1S/H2N2/c1-2/h1-2H
InChI=1S/H2N2/c1-2/h1-2H/b2-1-

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 x    
Energy 0K   450  
Energy 298.15K   440  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   448  
HOMO-LUMO Energies HOMO energies   391  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  448  
Internal Coordinates bond lengths bond angles  448 
Products of moments of inertia moments of inertia  440 
Rotational Constants rotational constants  448 
Point Group  452 
Vibrations Vibrational Frequencies vibrations  447 
Vibrational Intensities  391 
Zero-point energies  447 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   262  
Dipole dipole  345 
Quadrupole quadrupole  289 
Polarizability polarizability  317 
Other results Spin   0  
Number of basis functions   31  
Conformations   1