| |
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 |
|---|
| Sulfur chloride; Chlorine sulfide; Dichlorosulfane; Monosulfur dichloride; Sulfur(II) chloride; Chloride of sulfur; hypochlorous thioanhydride; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/Cl2S/c1-3-2 | FWMUJAIKEJWSSY-UHFFFAOYSA-N | ClSCl | hypochlorous thioanhydride |
| State | Conformation |
|---|---|
| 1A1 | C2V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-17.57 | kJ mol-1 | webbook | ||
Hfg(0K) ![]() |
kJ mol-1 | webbook | |||
Entropy (298.15K) ![]() |
281.60 | 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 | 525 | webbook | ||||||
| 2 | A1 | 208 | webbook | ||||||
| 3 | B2 | 535 | webbook | ||||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.48746 | 0.09743 | 0.08108 | 2000Biz/Clu:275 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 1244096 | amu3Å6 | 5.696678459826E-114 | gm3 cm6 | |
Point Group C2v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rSCl | 2.013 | 0.001 | 1 | 2 | 2000Biz/Clu:275 | rs structure | ||
| aClSCl | 102.71 | 0.09 | 2 | 1 | 3 | 2000Biz/Clu:275 | rs structure | |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.0000 | 0.0000 | 0.8547 |
| Cl2 | 0.0000 | 1.5721 | -0.4022 |
| Cl3 | 0.0000 | -1.5721 | -0.4022 |
| S1 | Cl2 | Cl3 | |
|---|---|---|---|
| S1 | 2.0128 | 2.0128 | |
| Cl2 | 2.0128 | 3.1441 | |
| Cl3 | 2.0128 | 3.1441 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle |
|---|---|---|---|
| Cl2 | S1 | Cl3 | 102.710 |
Bond descriptions
| Bond Type | Count |
|---|---|
| S-Cl | 2 |
| Atom 1 | Atom 2 |
|---|---|
| S1 | Cl2 |
| S1 | Cl3 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A1 |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 9.470 | 0.030 | 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 | 0.000 | 0.000 | 0.360 | 0.360 | 1972Mur/Wil:575 | MW +- 0.01 Dμ0 | 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 |
|---|---|---|
| 1972Mur/Wil:575 | JT Murray, Q Williams, TL Weatherly, "The microwave Spectrum and Molecular Constants of SCl2" Bull. Am. Phys. Soc. 17, 575, 1972 | |
| 2000Biz/Clu:275 | L Bizzocchi, L Cludi, C Degli Esposti, A Giorgi "Millimeter-Wave Spectroscopy of Sulfur Dichloride" J. Mol. Spect. 204, 275-280, 2000 | 10.1006/jmsp.2000.8223 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
Got a better number? Please email us at
[email protected]
| Browse | |
|---|---|
| Previous | Next |