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

All data (experiment and calculated) in the CCCBDB for C2H6N2O2 ((E)-Azodioxymethane)

Other names
(E)-(CH3NO)2; Diazene, dimethyl-, 1,2-dioxide, (E)-; (E)-1,2-dimethyldiazene 1,2-dioxide;
INChI
InChI=1/C2H6N2O2/c1-3(5)4(2)6/h1-2H3/b4-3+

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      
Energy 0K   191  
Energy 298.15K   179  
Atomization Enthalpy 298.15K x175x
Atomization Enthalpy 0K  175 
Entropy (298.15K) entropy  167 
Entropy at any temperature   167  
Integrated Heat Capacity integrated heat capacity  167 
Heat Capacity (Cp) Heat capacity  167 
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   174  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  160  
Internal Coordinates bond lengths bond angles  160 
Products of moments of inertia moments of inertia  172 
Rotational Constants rotational constants  177 
Point Group  177 
Vibrations Vibrational Frequencies vibrations  176 
Vibrational Intensities  175 
Zero-point energies  176 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole  149 
Quadrupole quadrupole  148 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   4  
Conformations   1