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 Cl2O (Dichlorine monoxide)

22 02 02 11 45
Other names
Chlorine monooxide; Chlorine monoxide; Chlorine monoxide (Cl2O); Chlorine oxide; Chlorine oxide (Cl2O); Chlorine(I) oxide; Dichlorine monoxide; Dichloromonoxide; Dichloroxide; Hypochlorous anhydride;
INChI INChIKey SMILES IUPAC name
InChI=1S/Cl2O/c1-3-2 RCJVRSBWZCNNQT-UHFFFAOYSA-N ClOCl Hypochlorous anhydride
State Conformation
1A1 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 81.00 2.00 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 82.80 2.00 kJ mol-1 JANAF
Entropy (298.15K) entropy 271.72   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 11.71   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 47.51   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 A1 639   Shim      
2 A1 296   Shim      
3 B2 686   Shim      

vibrational zero-point energy: 810.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for Cl2O (Dichlorine monoxide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
1.39893 0.12358 0.11355 1995Sug/Aya:259

Calculated rotational constants for Cl2O (Dichlorine monoxide).
Product of moments of inertia moments of inertia
244050.4amu3Å6   1.11749976216806E-114gm3 cm6
Geometric Data
picture of Dichlorine monoxide

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
rClO 1.696   1 2 1995Sug/Aya:259
aClOCl 110.88 2 1 3 1995Sug/Aya:259

Cartesians
Atom x (Å) y (Å) z (Å)
O1 0.0000 0.0000 0.7788
Cl2 0.0000 1.3966 -0.1832
Cl3 0.0000 -1.3966 -0.1832

Atom - Atom Distances bond lengths
Distances in Å
  O1 Cl2 Cl3
O1   1.69591.6959
Cl2 1.6959   2.7933
Cl3 1.69592.7933  

Calculated geometries for Cl2O (Dichlorine monoxide).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
Cl2 O1 Cl3 110.880

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
O-Cl 2

Connectivity
Atom 1 Atom 2
O1 Cl2
O1 Cl3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.910 0.020 11.020   webbook

Electron Affinity (eV)
Electron Affinity unc. reference
1.300 0.430 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 1A1 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 Cl2O (Dichlorine monoxide).
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 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for Cl2O (Dichlorine monoxide).

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
1995Sug/Aya:259 Sugie, Ayabe, Takeo, Matsumura, Microwave spectra of dichlorine monoxide in its excited vibrational states, J.of Mol. Struct., Vol. 352/353, pgs. 259-265 10.1016/0022-2860(95)08831-F
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.  
Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu 10.6028/NBS.NSRDS.39
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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


Browse
PreviousNext