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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 |
|---|---|---|
| 0.01070 | 0.01070 | 0.01070 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCI | 2.157 | 1 | 2 | 2001Har/Sch:377-391 | rg | ||
| Bond Type | Count |
|---|---|
| C-I | 4 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.0000 | 0.0000 |
| I2 | 1.2453 | 1.2453 | 1.2453 |
| I3 | 1.2453 | -1.2453 | -1.2453 |
| I4 | -1.2453 | 1.2453 | -1.2453 |
| I5 | -1.2453 | -1.2453 | 1.2453 |
| C1 | I2 | I3 | I4 | I5 | |
|---|---|---|---|---|---|
| C1 | 2.1570 | 2.1570 | 2.1570 | 2.1570 | |
| I2 | 2.1570 | 3.5224 | 3.5224 | 3.5224 | |
| I3 | 2.1570 | 3.5224 | 3.5224 | 3.5224 | |
| I4 | 2.1570 | 3.5224 | 3.5224 | 3.5224 | |
| I5 | 2.1570 | 3.5224 | 3.5224 | 3.5224 |
| squib | reference | DOI |
|---|---|---|
| 2001Har/Sch:377-391 | M Hargittai, G Schultz, P Schwerdtfeger, M Seth "The Structure of Gaseous Carbon Tetraiodide from Electron Diffraction and All Carbon Iodides, CIn (n = 1–4), and Their Dimers, C2I2n (n = 1–3) from High-Level Computation. Any Other Carbon-Iodide Species in the Vapor?" Structural Chemistry, Vol. 12, No. 5, October 2001 | 10.1023/a:1011960320787 |
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