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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/CHS/c1-2/h1H/q+1 | YOFNWWZZELAVRX-UHFFFAOYSA-N | [CH+]=S |
| State | Conformation |
|---|---|
| 1Σ | C*V |
| 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 |
|---|---|---|---|---|
| 0.71173 | 1995Tan/Sai:L93 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 23.68541 | amu3Å6 | 1.08454844586594E-118 | gm3 cm6 | |
Point Group C∞v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rCH | 1.079 | 0.000 | 1 | 2 | 1995Tan/Sai:L93 | |||
| rCS | 1.478 | 0.000 | 1 | 3 | 1995Tan/Sai:L93 | |||
| aHCS | 180 | 2 | 1 | 3 | 1995Tan/Sai:L93 | |||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.0000 | 1.0265 |
| H2 | 0.0000 | 0.0000 | 2.1054 |
| S3 | 0.0000 | 0.0000 | -0.4517 |
| C1 | H2 | S3 | |
|---|---|---|---|
| C1 | 1.0789 | 1.4782 | |
| H2 | 1.0789 | 2.5571 | |
| S3 | 1.4782 | 2.5571 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle |
|---|---|---|---|
| H2 | C1 | S3 | 180.000 |
Bond descriptions
| Bond Type | Count |
|---|---|
| H-C | 1 |
| C#S | 1 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | H2 |
| C1 | S3 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1Σ |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1Σ | C∞v | True | C∞v | 1 | 1 | ||||||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1Σ | C∞v | True | C∞v | 1 | 1 | |||||
| squib | reference | DOI |
|---|---|---|
| 1995Tan/Sai:L93 | J Tang, S Saito "MICROWAVE-SPECTRA OF THE ISOTOPOMERS OF HCS+ AND ITS SUBSTITUTION STRUCTURE" Astrophysical Journal 451(2) L93-L95, 1995 | 10.1086/309694 |
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