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

Listing of experimental data for ClOO (chloroperoxy radical)

INChI SMILES IUPAC name
InChI=1/ClO2/c1-3-2 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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 A' 1443 VEEL5      
2 A' 414 VEEL5      
3 A' 201 1979HUB/HER      

vibrational zero-point energy: 1029.1 cm-1
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"

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.330 0.020 10.500 0.100 webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for ClOO (chloroperoxy radical).
Electric quadrupole moment quadrupole
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  
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)  

Got a better number? Please email us at cccbdb@nist.gov


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