return to home page

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

All data (experiment and calculated) in the CCCBDB for HN3 (hydrogen azide)

Other names
hydrozoic acid; azoimide; diazoimide; triazoic acid; hydronitric acid; hydrogen azide;
INChI
InChI=1/HN3/c1-3-2/h1H

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   297  
Energy 298.15K   265  
Atomization Enthalpy 298.15K x235x
Atomization Enthalpy 0K x237x
Entropy (298.15K) entropy x223x
Entropy at any temperature   223  
Integrated Heat Capacity integrated heat capacity x223x
Heat Capacity (Cp) Heat capacity x223x
Nuclear Repulsion Energy   266  
HOMO-LUMO Energies HOMO energies   251  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x253  
Internal Coordinates bond lengths bond angles x253x
Products of moments of inertia moments of inertia x258x
Rotational Constants rotational constants x265x
Point Group  268 
Vibrations Vibrational Frequencies vibrations x266x
Vibrational Intensities  247 
Zero-point energies x266x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole  153 
Quadrupole quadrupole  148 
Polarizability polarizability  153 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1