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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 | |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/S4/c1-2-4-3-1 | S1SSS1 |
| State | Conformation |
|---|---|
| 1A1 | D2D |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.15529 | 0.07410 | 0.05011 | 2006Tho/McC:054326 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 8307446 | amu3Å6 | 3.8039560336026E-113 | gm3 cm6 | |
Point Group C2v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| Atom | x (Å) | y (Å) | z (Å) |
|---|
Bond descriptions
| Bond Type | Count |
|---|---|
| S-S | 4 |
| Atom 1 | Atom 2 |
|---|---|
| S1 | S2 |
| S1 | S3 |
| S2 | S4 |
| S3 | S4 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A1 |
| squib | reference | DOI |
|---|---|---|
| 2006Tho/McC:054326 | S Thowirht, MC McCarthy, CA Gottleib, P Thaddeus, H Gupta, JF Stanton "Rotational spectroscopy and equilibrium structures of S3 and S4" J. Chem. Phys. 123, 054326 (2005) | 10.1063/1.1942495 |
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