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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 |
|---|---|---|
| 0.91459 | 0.05410 | 0.05156 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCI | 2.137 | 1 | 3 | 1987Ohk/Nii:118-129 | |||
| rCCl | 1.774 | 1 | 2 | 1987Ohk/Nii:118-129 | |||
| rHC | 1.062 | 1 | 4 | 1987Ohk/Nii:118-129 | |||
| aClCI | 112.8 | 2 | 1 | 3 | 1987Ohk/Nii:118-129 | ||
| aHCCl | 108.7 | 2 | 1 | 4 | 1987Ohk/Nii:118-129 | ||
| aHCH | 111 | 4 | 1 | 5 | 1987Ohk/Nii:118-129 | ||
| Bond Type | Count |
|---|---|
| C-Br | 1 |
| C-I | 1 |
| H-C | 2 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.8062 | -1.0687 | 0.0000 |
| Cl2 | 0.4490 | -2.3223 | 0.0000 |
| I3 | 0.0000 | 0.9104 | 0.0000 |
| H4 | -1.3975 | -1.1789 | 0.8752 |
| H5 | -1.3975 | -1.1789 | -0.8752 |
| C1 | Cl2 | I3 | H4 | H5 | |
|---|---|---|---|---|---|
| C1 | 1.7740 | 2.1370 | 1.0620 | 1.0620 | |
| Cl2 | 1.7740 | 3.2637 | 2.3416 | 2.3416 | |
| I3 | 2.1370 | 3.2637 | 2.6617 | 2.6617 | |
| H4 | 1.0620 | 2.3416 | 2.6617 | 1.7505 | |
| H5 | 1.0620 | 2.3416 | 2.6617 | 1.7505 |
| squib | reference | DOI |
|---|---|---|
| 2011Bai/Oze:51-55 | S Bailleux,H Ozeki, S Sakai, T Okabayashi, P Kania, D Duflot "Fourier-transform microwave and submillimeter-wave spectroscopy of chloroiodomethane, CH2ICl" J. Mol. Spect. 270, 2011, 51-55 | 10.1016/j.jms.2011.09.002 |
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