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

All data (experiment and calculated) in the CCCBDB for C6H5NH2 (aniline)

Other names
Benzene, amino-; Benzene,amino-; NCI-C03736; AnilineOil; Phenylamine; Krystallin; Cyanol; Benzidam; Phenylamine; Anilina; BlueOil; Huile D'aniline; Aminobenzene; HuileD'aniline; Benzenamine; Benzidam; Anilina; Anilin; Aminophen; Aniline; Aminophen; Benzenamine; Krystallin; Anilin; Anyvim; Kyanol; Anyvim; Aminobenzene; Kyanol; Aniline Oil; Blue Oil; Cyanol;
INChI
InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

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   169  
Energy 298.15K   141  
Atomization Enthalpy 298.15K x133x
Atomization Enthalpy 0K  137 
Entropy (298.15K) entropy  129 
Entropy at any temperature   129  
Integrated Heat Capacity integrated heat capacity  129 
Heat Capacity (Cp) Heat capacity  129 
Nuclear Repulsion Energy   164  
HOMO-LUMO Energies HOMO energies   158  
Barriers to Internal Rotation internal rotation  13 
Geometries Cartesians  144  
Internal Coordinates bond lengths bond angles x144x
Products of moments of inertia moments of inertia x155x
Rotational Constants rotational constants x161x
Point Group  164 
Vibrations Vibrational Frequencies vibrations  158 
Vibrational Intensities  158 
Zero-point energies  158 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   130  
Dipole dipole x129x
Quadrupole quadrupole  126 
Polarizability polarizability  127 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1