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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| A | B | C |
|---|---|---|
| 2.05989 | 0.20353 | 0.18513 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rHN | 1.001 | 3 | 6 | 1974Sug/Tan:241 | |||
| rHN | 1.006 | 3 | 5 | 1974Sug/Tan:241 | |||
| rCN | 1.358 | 1 | 3 | 1974Sug/Tan:241 | |||
| rCS | 1.626 | 1 | 2 | 1974Sug/Tan:241 | |||
| rHC | 1.090 | 1 | 4 | 1974Sug/Tan:241 | |||
| aHNH | 121.7 | 5 | 3 | 6 | 1974Sug/Tan:241 | ||
| aHNC | 117.9 | 1 | 3 | 6 | 1974Sug/Tan:241 | ||
| aHNC | 120.4 | 1 | 3 | 5 | 1974Sug/Tan:241 | ||
| aNCS | 125.27 | 2 | 1 | 3 | 1974Sug/Tan:241 | ||
| aHCN | 108.1 | 3 | 1 | 4 | 1974Sug/Tan:241 | ||
| aHC=S | 126.65 | 2 | 1 | 4 | 1974Sug/Tan:241 | ||
| Bond Type | Count |
|---|---|
| H-C | 1 |
| H-N | 2 |
| C-N | 1 |
| C=S | 1 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.6345 | 0.0000 |
| S2 | -0.7922 | -0.7855 | 0.0000 |
| N3 | 1.3503 | 0.7790 | 0.0000 |
| H4 | -0.4470 | 1.6286 | 0.0000 |
| H5 | 1.9488 | -0.0295 | 0.0000 |
| H6 | 1.7218 | 1.7085 | 0.0000 |
| C1 | S2 | N3 | H4 | H5 | H6 | |
|---|---|---|---|---|---|---|
| C1 | 1.6260 | 1.3580 | 1.0900 | 2.0588 | 2.0294 | |
| S2 | 1.6260 | 2.6529 | 2.4386 | 2.8434 | 3.5413 | |
| N3 | 1.3580 | 2.6529 | 1.9880 | 1.0060 | 1.0010 | |
| H4 | 1.0900 | 2.4386 | 1.9880 | 2.9137 | 2.1703 | |
| H5 | 2.0588 | 2.8434 | 1.0060 | 2.9137 | 1.7528 | |
| H6 | 2.0294 | 3.5413 | 1.0010 | 2.1703 | 1.7528 |
| squib | reference | DOI |
|---|---|---|
| 1974Sug/Tan:241 | R Sugisaki, T Tanaka, E Hirota "Microwave Spectrum, Structure, Dipole Moment, Quadrupole Coupling Constant, and Internal Motion of Thioformamide" J. Mol. Spect. 49, 241-250 (1974) | 10.1016/0022-2852(74)90273-2 |
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