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

All data (experiment and calculated) in the CCCBDB for N2O4 (Dinitrogen tetroxide)

Other names
Dinitrogen tetraoxide; Dinitrogen tetroxide; NA 1067; Nitrogen dioxide, di-; Nitrogen oxide; Nitrogen oxide (N2O4); Nitrogen peroxide; Nitrogen tetroxide; UN 1067;
INChI
InChI=1/N2O4/c3-1(4)2(5)6

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   190  
Energy 298.15K   177  
Atomization Enthalpy 298.15K x175x
Atomization Enthalpy 0K x175x
Entropy (298.15K) entropy x163x
Entropy at any temperature   163  
Integrated Heat Capacity integrated heat capacity x163x
Heat Capacity (Cp) Heat capacity x163x
Nuclear Repulsion Energy   173  
HOMO-LUMO Energies HOMO energies   57  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians x145  
Internal Coordinates bond lengths bond angles x145x
Products of moments of inertia moments of inertia x164x
Rotational Constants rotational constants x168x
Point Group  170 
Vibrations Vibrational Frequencies vibrations x167x
Vibrational Intensities  166 
Zero-point energies x167x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole x146x
Quadrupole quadrupole  142 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   3  
Conformations   1