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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C6H5NH2 (aniline)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
0.18771 0.08652 0.05928
Rotational Constants from 1986Rou/Non:180
Calculated rotational constants for C6H5NH2 (aniline).

Point Group Cs

Internal coordinates (distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value 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
picture of 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

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)

Calculated geometries for C6H5NH2 (aniline).

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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

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