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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 |
|---|
| Ethylenethiol; Mercaptoethylene; Vinyl mercaptan; Vinylthiol; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C2H4S/c1-2-3/h2-3H,1H2 | QDXBVEACAWKSFL-UHFFFAOYSA-N | C=CS |
| State | Conformation |
|---|---|
| 1A' | CS |
| 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 | ||||
| 5 | A' | 1603 | 1977Alm/Cha:483 | ||||||
| 12 | A" | 957 | 1977Alm/Cha:483 | ||||||
| 13 | A" | 972 | 1977Alm/Cha:483 | ||||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 1.66415 | 0.19466 | 0.17419 | 1977Alm/Cha:483 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 84898.04 | amu3Å6 | 3.88745743722094E-115 | gm3 cm6 | |
Point Group Cs
| 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 |
|---|---|
| H-C | 3 |
| H-S | 1 |
| C=C | 1 |
| C-S | 1 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | C2 |
| C1 | H4 |
| C1 | H5 |
| C2 | S3 |
| C2 | H6 |
| S3 | H7 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A' |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1A' | Cs | True | 0.820 | 0.400 | 0.910 | 1977Alm/Cha:483 | Cs | 2 | 3 | ||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1A' | Cs | True | Cs | 2 | 3 | |||||
| squib | reference | DOI |
|---|---|---|
| 1977Alm/Cha:483 | V Almond, SW Charles, JN MacDonald, NL Owen "Ethenethiol: an Infrared and Microwave Spectroscopic Study" J.C.S. Chem. Comm. 1997(14) 483-484 | 10.1039/c39770000483 |
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