![]() |
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 |
Got a better number? Please email us at
[email protected]
Browse | |
---|---|
Previous | Next |