return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Experimental > One molecule all properties

Experimental data for C6H5O (phenoxy radical)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
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

Cartesians
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

Connectivity
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
0 2   2B1

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
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 2B1 C2v True           C2v 1 2
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 C6H5O (phenoxy radical).
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 2B1 C2v True       C2v 1 2

Calculated electric quadrupole moments for C6H5O (phenoxy radical).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to [email protected].
squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

Got a better number? Please email us at [email protected]


Browse
PreviousNext