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Experimental data for ClOO (chloroperoxy radical)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/ClO2/c1-3-2 ASCHNMXUWBEZDM-UHFFFAOYSA-N ClO[O]
State Conformation
2A" 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 98.00 4.00 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 99.70 4.00 kJ mol-1 JANAF
Entropy (298.15K) entropy 269.32 0.50 J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 11.61   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 41.99   J K-1 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 A' 1443   VEEL5      
2 A' 414   VEEL5      
3 A' 201   1979HUB/HER      

vibrational zero-point energy: 1029.1 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for ClOO (chloroperoxy 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 ClOO (chloroperoxy radical).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of chloroperoxy radical

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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for ClOO (chloroperoxy radical).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
O-O 1
O-Cl 1

Connectivity
Atom 1 Atom 2
Cl1 O2
O2 O3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2A"
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 2A" Cs True           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 ClOO (chloroperoxy 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 2A" Cs True       Cs 2 3

Calculated electric quadrupole moments for ClOO (chloroperoxy radical).

References
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squib reference DOI
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979 10.1007/978-1-4757-0961-2
JANAF Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.  
VEEL5 M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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