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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II.A.1. (XV.A.)

Listing of experimental data for C6H5O (phenoxy radical)

InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-5H KHUXNRRPPZOJPT-UHFFFAOYSA-N [O]C1=CC=CC=C1
State Conformation
2B1 C2V
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 54.00 6.00 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   6.00 kJ mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 A1 3090 webbook      
2 A1 3065 webbook      
3 A1 3018 webbook      
4 A1 1550 webbook      
5 A1 1481 webbook      
6 A1 1397 webbook      
7 A1 1167 webbook      
8 A1 1038 webbook      
9 A1 977 webbook      
10 A1 813 webbook      
11 A1 515 webbook      
15 B1 1016 webbook      
16 B1 898 webbook      
17 B1 784 webbook      
18 B1 635 webbook      
19 B1 472 webbook      
21 B2 3074 webbook      
22 B2 3054 webbook      
23 B2 1515 webbook      
24 B2 1441 webbook      
25 B2 1318 webbook      
26 B2 1266 webbook      
27 B2 1140 webbook      
28 B2 1072 webbook      
29 B2 616 webbook      
30 B2 446 webbook      

Calculated vibrational frequencies for C6H5O (phenoxy radical).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for C6H5O (phenoxy radical).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of phenoxy radical

Point Group C2v

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


Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å


Calculated geometries for C6H5O (phenoxy radical).

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
H-C 5
C-O 1


Atom 1 Atom 2
C1 C2
C1 C3
C1 O7
C2 C4
C2 H8
C3 C5
C3 H9
C4 C6
C4 H10
C5 C6
C5 H11
C6 H12
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description

Ionization Energies (eV)

Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.560 0.020     webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for C6H5O (phenoxy radical).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for C6H5O (phenoxy radical).

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