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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 |
|---|---|---|
| 20.47007 | 0.35280 | 0.34634 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rBrO | 1.834 | 2 | 3 | 1989Kog/Tak:467 | rs | ||
| rOH | 0.961 | 1 | 2 | 1989Kog/Tak:467 | rs | ||
| aHOBr | 102.3 | 1 | 2 | 3 | 1989Kog/Tak:467 | rs | |
| Bond Type | Count |
|---|---|
| H-O | 1 |
| O-Br | 1 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.9176 | 1.6589 | 0.0000 |
| O2 | 0.0213 | 1.4542 | 0.0000 |
| Br3 | 0.0213 | -0.3798 | 0.0000 |
| H1 | O2 | Br3 | |
|---|---|---|---|
| H1 | 0.9610 | 2.2445 | |
| O2 | 0.9610 | 1.8340 | |
| Br3 | 2.2445 | 1.8340 |
| squib | reference | DOI |
|---|---|---|
| 1989Kog/Tak:467 | Y Koga, H Takeo, S Kondo, M Sugie, C Matsumura, GA McRae, EA Cohen "The Rotational Spectra, Molecular Sturcture, Dipole Moment and Hyperfine Constants of HOBr and DOBr" J. Mol. Spec. 138, 467-481 (1989) | 10.1016/0022-2852(89)90013-1 |
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