return to home page

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

All data (experiment and calculated) in the CCCBDB for NO2 (Nitrogen dioxide)

Other names
Azote; Azoto; NA 1067; Nitrito; Nitro; Nitrogen dioxide; Nitrogen oxide; Nitrogen oxide (NO2); Nitrogen peroxide; Rcra waste number P078; Stickstoffdioxid; Stikstofdioxyde; UN 1067;
INChI
InChI=1/NO2/c2-1-3

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   274  
Energy 298.15K   251  
Atomization Enthalpy 298.15K x247x
Atomization Enthalpy 0K x256x
Entropy (298.15K) entropy x210x
Entropy at any temperature   210  
Integrated Heat Capacity integrated heat capacity x210x
Heat Capacity (Cp) Heat capacity x210x
Nuclear Repulsion Energy   229  
HOMO-LUMO Energies HOMO energies   211  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x185  
Internal Coordinates bond lengths bond angles x185x
Products of moments of inertia moments of inertia x202x
Rotational Constants rotational constants x206x
Point Group  208 
Vibrations Vibrational Frequencies vibrations x206x
Vibrational Intensities  197 
Zero-point energies x206x
Vibrational scaling factors x
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   175  
Dipole dipole x155x
Quadrupole quadrupole  160 
Polarizability polarizability x135x
Other results Spin   165  
Number of basis functions   33  
Diagnostics   5  
Conformations   1