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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for N3- (azide anion)

Other names
azide;
INChI
InChI=1S/N3/c1-3-2/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   187  
Energy 298.15K   8  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   180  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  180  
Internal Coordinates bond lengths bond angles  180 
Products of moments of inertia moments of inertia  175 
Rotational Constants rotational constants  180 
Point Group  181 
Vibrations Vibrational Frequencies vibrations  190 
Vibrational Intensities  176 
Zero-point energies  190 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   95  
Dipole dipole  97 
Quadrupole quadrupole  97 
Polarizability polarizability  97 
Other results Spin   3  
Number of basis functions   31  
Diagnostics   0  
Conformations   1