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Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C6H5OH (phenol)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.18848 0.08737 0.05970
Rotational Constants from 1979Lar:175
Calculated rotational constants for C6H5OH (phenol).

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
rCC 1.398 1 2 1976Hellwege(II/7) regular hexagon assuemd for carbons
rCH 1.084 2 9 1976Hellwege(II/7) ortho C
rCH 1.076 3 10 1976Hellwege(II/7) meta C
rCH 1.082 4 11 1976Hellwege(II/7) para C
rCO 1.364 1 7 1976Hellwege(II/7) rs
rOH 0.956 7 8 1976Hellwege(II/7)
aHOC 109 1 7 8 1976Hellwege(II/7)
picture of phenol

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-O 1
H-C 5
H-O 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)

 

Calculated geometries for C6H5OH (phenol).
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.  
1979Lar:175 NW Larsen "Microeave spectra of the six mono-13C substituted phenols and of some monodeuterated species of phenol. Complete substitution structure and absolute dipole moment" J. Mol Struct. 51 (1979) 175-190 10.1016/0022-2860(79)80292-6

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