return to home page

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

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

INChI
InChI=1S/N3/c1-3-2

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      
Energy 0K   247  
Energy 298.15K   11  
Atomization Enthalpy 298.15K x8x
Atomization Enthalpy 0K  188 
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   242  
HOMO-LUMO Energies HOMO energies   241  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x241  
Internal Coordinates bond lengths bond angles x241x
Products of moments of inertia moments of inertia x223x
Rotational Constants rotational constants x231x
Point Group  243 
Vibrations Vibrational Frequencies vibrations x244x
Vibrational Intensities  227 
Zero-point energies x244x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   148  
Dipole dipole  147 
Quadrupole quadrupole  145 
Polarizability polarizability  136 
Other results Spin   231  
Number of basis functions   5  
Diagnostics   0  
Conformations   1