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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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Ethylenethiol; Mercaptoethylene; Vinyl mercaptan; Vinylthiol; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C2H4S/c1-2-3/h2-3H,1H2 | QDXBVEACAWKSFL-UHFFFAOYSA-N | C=CS |
State | Conformation |
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1A' | CS |
Property | Value | Uncertainty | units | Reference | Comment |
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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) |
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Bond descriptions
Bond Type | Count |
---|---|
H-C | 3 |
H-S | 1 |
C=C | 1 |
C-S | 1 |
Atom 1 | Atom 2 |
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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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