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Experimental data for C6H5NH2 (aniline)

22 02 02 11 45
Other names
Benzene, amino-; Benzene,amino-; Phenylamine; Cyanol; Benzidam; Anilina; Aminobenzene; Benzenamine; Anilin; Aminophen; Aniline; Anyvim; Kyanol;
INChI INChIKey SMILES IUPAC name
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 PAYRUJLWNCNPSJ-UHFFFAOYSA-N NC1=CC=CC=C1 Aniline
State Conformation
1A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 87.03 0.88 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   0.88 kJ mol-1 webbook
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Calculated vibrational frequencies for C6H5NH2 (aniline).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.18771 0.08652 0.05928 1986Rou/Non:180

Calculated rotational constants for C6H5NH2 (aniline).
Product of moments of inertia moments of inertia
4976286amu3Å6   2.2786274257992E-113gm3 cm6
Geometric Data
picture of aniline

Point Group Cs


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCH 1.084   2 8 1976Hellwege(II/7) !assumed
rCC 1.392   1 2 1976Hellwege(II/7) assumed all equivalent
rCN 1.431   1 7 1976Hellwege(II/7)
aHNH 113.9 13 7 14 1976Hellwege(II/7)
aHNC 114.92 1 7 13 1976Hellwege(II/7) from symmetry and NH2 out of plane angle of 39.4

These cartesians were determined using some assumed coordinate values. Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C6H5NH2 (aniline).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C:C 6
C-N 1
H-C 5
H-N 2

Connectivity
Atom 1 Atom 2
C1 C2
C1 C6
C1 N7
C2 C3
C2 H8
C3 C4
C3 H9
C4 C5
C4 H10
C5 C6
C5 H11
C6 H12
N7 H13
N7 H14
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
7.720 0.002     webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A' Cs True       1.530 NSRDS-NBS10 1974Lis/Tyl:253 dipy=1.129 Cs 2 3
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C6H5NH2 (aniline).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A' Cs True       Cs 2 3

Calculated electric quadrupole moments for C6H5NH2 (aniline).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
11.581   1998Gus/Rui:163

Calculated electric dipole polarizability for C6H5NH2 (aniline).
References
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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
1986Rou/Non:180 G Roussy, A Nonat "Determination of the Equilibrium Molecular Structure of Inverting Molecules by Microwave Spectroscopy: Application to Aniline" J. Mol. Spec. 118, 180-188 (1986) 10.1016/0022-2852(86)90234-1
1998Gus/Rui:163 M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 10.1016/S0022-2860(97)00292-5
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 10.6028/NBS.NSRDS.10
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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