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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   203  
Energy 298.15K   178  
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   186  
HOMO-LUMO Energies HOMO energies   69  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians x157  
Internal Coordinates bond lengths bond angles x157x
Products of moments of inertia moments of inertia x174x
Rotational Constants rotational constants x179x
Point Group  183 
Vibrations Vibrational Frequencies vibrations x178x
Vibrational Intensities  177 
Zero-point energies x178x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole x154x
Quadrupole quadrupole  148 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1