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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 |
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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 |
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