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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   294  
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   248  
HOMO-LUMO Energies HOMO energies   231  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x203  
Internal Coordinates bond lengths bond angles x203x
Products of moments of inertia moments of inertia x221x
Rotational Constants rotational constants x225x
Point Group  227 
Vibrations Vibrational Frequencies vibrations x223x
Vibrational Intensities  214 
Zero-point energies x223x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   185  
Dipole dipole x171x
Quadrupole quadrupole  173 
Polarizability polarizability x145x
Other results Spin   184  
Number of basis functions   8  
Diagnostics   5  
Conformations   1