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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: Home > Geometry > Experimental > Experimental Geometries OR Experimental > Geometry > Experimental Geometries | |
| A | B | C |
|---|---|---|
| 0.18878 | 0.18494 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCS | 1.554 | 2 | 3 | 1979Geo/Kro:365-373 | |||
| rCC | 1.314 | 1 | 2 | 1979Geo/Kro:365-373 | |||
| rCH | 1.090 | 1 | 4 | 1979Geo/Kro:365-373 | |||
| aHCH | 120.3 | 4 | 1 | 5 | 1979Geo/Kro:365-373 | ||
| Bond Type | Count |
|---|---|
| H-C | 2 |
| C=C | 1 |
| C=S | 1 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.0000 | 1.8341 |
| C2 | 0.0000 | 0.0000 | 0.5197 |
| S3 | 0.0000 | 0.0000 | -1.0345 |
| H4 | 0.0000 | 0.9450 | 2.3767 |
| H5 | 0.0000 | -0.9450 | 2.3767 |
| C1 | C2 | S3 | H4 | H5 | |
|---|---|---|---|---|---|
| C1 | 1.3144 | 2.8686 | 1.0897 | 1.0897 | |
| C2 | 1.3144 | 1.5542 | 2.0836 | 2.0836 | |
| S3 | 2.8686 | 1.5542 | 3.5397 | 3.5397 | |
| H4 | 1.0897 | 2.0836 | 3.5397 | 1.8900 | |
| H5 | 1.0897 | 2.0836 | 3.5397 | 1.8900 |
| squib | reference | DOI |
|---|---|---|
| 1979Geo/Kro:365-373 | K GEORGIOU, HW KROTO, BM LANDSBERG "The Microwave Spectrum, Substitution Structure, and Dipole Moment of Thioketen, H2C=C=S" J. MOL. SPECT. 77,365-373 (1979) | 10.1016/0022-2852(79)90178-4 |
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