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 |
---|---|---|
0.18709 | 0.17541 | 0.17541 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rFCl | 1.598 | 1 | 2 | 1991Bur/Bur:65 | re value | ||
rClO | 1.400 | 2 | 3 | 1991Bur/Bur:65 | re value | ||
aOClO | 115.3 | 3 | 2 | 4 | 1991Bur/Bur:65 | ||
aOClF | 102.71 | 1 | 2 | 3 | 1991Bur/Bur:65 | from symmetry |
Bond Type | Count |
---|---|
O=Cl | 3 |
F-Cl | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | 0.0000 | 0.0000 | -1.4582 |
Cl2 | 0.0000 | 0.0000 | 0.1398 |
O3 | 0.0000 | 1.3657 | 0.4478 |
O4 | -1.1827 | -0.6828 | 0.4478 |
O5 | 1.1827 | -0.6828 | 0.4478 |
F1 | Cl2 | O3 | O4 | O5 | |
---|---|---|---|---|---|
F1 | 1.5980 | 2.3448 | 2.3448 | 2.3448 | |
Cl2 | 1.5980 | 1.4000 | 1.4000 | 1.4000 | |
O3 | 2.3448 | 1.4000 | 2.3655 | 2.3655 | |
O4 | 2.3448 | 1.4000 | 2.3655 | 2.3655 | |
O5 | 2.3448 | 1.4000 | 2.3655 | 2.3655 |
squib | reference | DOI |
---|---|---|
1991Bur/Bur:65 | Burczyk, K.; Burger, H. "High-Resolution FTIR and Millimeter-Wave Study of FClO3: Ground State Rotational Constants Including A, Structure, and the (nu)2, (nu)3, (nu)5, and (nu)6 Excited States." Journal of Molecular Spectroscopy. 148, 65-79 (1991) | 10.1016/0022-2852(91)90035-9 |
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