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

All data (experiment and calculated) in the CCCBDB for C12H10N2 (azobenzene)

Other names
Diazene, diphenyl-; Azobenzide; Azobenzol; Benzene, azobis-; Benzene, azodi-; Benzeneazobenzene; Diazobenzene; Diphenyldiimide; 1,2-Diphenyldiazene; E-1,2-Diphenyldiazene; Azobisbenzene; Diphenyldiazene;
INChI
InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+

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   287  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   288  
HOMO-LUMO Energies HOMO energies   270  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  270  
Internal Coordinates bond lengths bond angles  270 
Products of moments of inertia moments of inertia  262 
Rotational Constants rotational constants  270 
Point Group  289 
Vibrations Vibrational Frequencies vibrations  260 
Vibrational Intensities  260 
Zero-point energies  260 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   191  
Dipole dipole  238 
Quadrupole quadrupole  216 
Polarizability polarizability  188 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   1