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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 |
|---|---|---|
| 0.24111 | 0.24111 | 0.13840 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rSiH | 1.449 | 1 | 2 | 1999Dem/Mar:1053-1067 | |||
| rSiF | 1.563 | 1 | 3 | 1999Dem/Mar:1053-1067 | |||
| aHSiF | 110.6884 | 2 | 1 | 3 | 1999Dem/Mar:1053-1067 | ||
| aFSiF | 108.2271 | 3 | 1 | 4 | 1999Dem/Mar:1053-1067 | ||
| Bond Type | Count |
|---|---|
| H-Si | 1 |
| F-Si | 3 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.0000 | 0.0000 | 0.3204 |
| H2 | 0.0000 | 0.0000 | 1.7691 |
| F3 | 0.0000 | 1.4619 | -0.2317 |
| F4 | 1.2660 | -0.7309 | -0.2317 |
| F5 | -1.2660 | -0.7309 | -0.2317 |
| Si1 | H2 | F3 | F4 | F5 | |
|---|---|---|---|---|---|
| Si1 | 1.4487 | 1.5627 | 1.5627 | 1.5627 | |
| H2 | 1.4487 | 2.4780 | 2.4780 | 2.4780 | |
| F3 | 1.5627 | 2.4780 | 2.5321 | 2.5321 | |
| F4 | 1.5627 | 2.4780 | 2.5321 | 2.5321 | |
| F5 | 1.5627 | 2.4780 | 2.5321 | 2.5321 |
| squib | reference | DOI |
|---|---|---|
| 1999Dem/Mar:1053-1067 | J Demaison, L Margules, J Breidung, W Thiel, H Burger "Ab initio anharmonic force field, spectroscopic parameters and equilibrium structure of trifluorosilane" MOLECULAR PHYSICS 1999, 97, No. 9, 1053-1067 | 10.1080/00268979909482906 |
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