National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   178  
Energy 298.15K   135  
Atomization Enthalpy 298.15K x127x
Atomization Enthalpy 0K  130 
Entropy (298.15K) entropy  123 
Entropy at any temperature   123  
Integrated Heat Capacity integrated heat capacity  123 
Heat Capacity (Cp) Heat capacity  123 
Nuclear Repulsion Energy   170  
HOMO-LUMO Energies HOMO energies   166  
Barriers to Internal Rotation internal rotation  397 
Geometries Cartesians  151  
Internal Coordinates bond lengths bond angles x151x
Products of moments of inertia moments of inertia x164x
Rotational Constants rotational constants x169x
Point Group  172 
Vibrations Vibrational Frequencies vibrations  6012 
Vibrational Intensities  175 
Zero-point energies  167 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   135  
Dipole dipole x140x
Quadrupole quadrupole  135 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36