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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 | |
| 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 |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
81.00 | 2.00 | kJ mol-1 | JANAF | |
Hfg(0K) ![]() |
82.80 | 2.00 | kJ mol-1 | JANAF | |
Entropy (298.15K) ![]() |
271.72 | J K-1 mol-1 | JANAF | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
11.71 | kJ mol-1 | JANAF | ||
Heat Capacity (298.15K) ![]() |
47.51 | J K-1 mol-1 | webbook |
| 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 | ||||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 1.39893 | 0.12358 | 0.11355 | 1995Sug/Aya:259 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 244050.4 | amu3Å6 | 1.11749976216806E-114 | gm3 cm6 | |
Point Group C2v
| 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 | |||
| 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 |
| O1 | Cl2 | Cl3 | |
|---|---|---|---|
| O1 | 1.6959 | 1.6959 | |
| Cl2 | 1.6959 | 2.7933 | |
| Cl3 | 1.6959 | 2.7933 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle |
|---|---|---|---|
| Cl2 | O1 | Cl3 | 110.880 |
Bond descriptions
| Bond Type | Count |
|---|---|
| O-Cl | 2 |
| Atom 1 | Atom 2 |
|---|---|
| O1 | Cl2 |
| O1 | Cl3 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A1 |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 10.910 | 0.020 | 11.020 | webbook |
| Electron Affinity | unc. | reference |
|---|---|---|
| 1.300 | 0.430 | webbook |
| 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 | ||||||
| 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 | |||||
| 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 |
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