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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   195  
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   187  
HOMO-LUMO Energies HOMO energies   187  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  187  
Internal Coordinates bond lengths bond angles  187 
Products of moments of inertia moments of inertia  182 
Rotational Constants rotational constants  187 
Point Group  188 
Vibrations Vibrational Frequencies vibrations  196 
Vibrational Intensities  182 
Zero-point energies  196 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   93  
Dipole dipole  101 
Quadrupole quadrupole  98 
Polarizability polarizability  101 
Other results Spin   2  
Number of basis functions   5  
Diagnostics   0  
Conformations   1