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 |
---|---|---|
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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