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

All data (experiment and calculated) in the CCCBDB for C6H5NO2 (Nitrobenzene)

Other names
Nitrobenzeen; Nitrobenzen; U169; Essence of Myrbane; UN 1662; Mirbane oil; Nitrobenzol; Oil of Myrbane; NCI-C60082; Oil of Mirbane; Essence of Mirbane; Benzene, nitro-; nitrobenzene;
INChI
InChI=1/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H

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   143  
Energy 298.15K   110  
Atomization Enthalpy 298.15K x105x
Atomization Enthalpy 0K  109 
Entropy (298.15K) entropy  98 
Entropy at any temperature   98  
Integrated Heat Capacity integrated heat capacity  98 
Heat Capacity (Cp) Heat capacity  98 
Nuclear Repulsion Energy   134  
HOMO-LUMO Energies HOMO energies   128  
Barriers to Internal Rotation internal rotation  9 
Geometries Cartesians  174  
Internal Coordinates bond lengths bond angles x174x
Products of moments of inertia moments of inertia  131 
Rotational Constants rotational constants  136 
Point Group  136 
Vibrations Vibrational Frequencies vibrations x185x
Vibrational Intensities  184 
Zero-point energies  185 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   111  
Dipole dipole x118x
Quadrupole quadrupole  113 
Polarizability polarizability  98 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1