return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for N2- (nitrogen diatomic anion)

1907021335
INChI
InChI=1S/N2/c1-2/q-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      
Enthalpy 0K enthalpy of formation      
Energy 0K   640  
Energy 298.15K   612  
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  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   621  
HOMO-LUMO Energies HOMO energies   539  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  620  
Internal Coordinates bond lengths bond angles  620 
Products of moments of inertia moments of inertia  625 
Rotational Constants rotational constants  634 
Point Group  635 
Vibrations Vibrational Frequencies vibrations  633 
Vibrational Intensities  859 
Zero-point energies  633 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   373  
Dipole dipole  440 
Quadrupole quadrupole  363 
Polarizability polarizability  336 
Other results Spin   633  
Number of basis functions   136  
Conformations   1