Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/LANL2DZ
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | 2.35 | 2.40 | 2.45 | 2.50 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.168 | 0.074 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SiCl3+ | trichlorosilyl cation | 2.079 |
Highest value | SiCl- | silicon monochloride anion | 2.440 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SiCl- | silicon monochloride anion | 2.440 | 1 | 2 |
SiCl | Clorosilylidyne | 2.220 | 1 | 2 |
SiCl+ | silicon monochloride cation | 2.088 | 1 | 2 |
HSiCl | Chlorosilylene | 2.229 | 1 | 2 |
SiH3Cl | chlorosilane | 2.189 | 1 | 2 |
SiCl2 | Dichlorosilylene | 2.220 | 1 | 2 |
2.220 | 1 | 3 | ||
SiH2Cl2 | dichlorosilane | 2.168 | 1 | 4 |
2.168 | 1 | 5 | ||
SiCl3+ | trichlorosilyl cation | 2.079 | 1 | 2 |
2.079 | 1 | 3 | ||
2.079 | 1 | 4 | ||
SiHCl3 | Trichlorosilane | 2.154 | 1 | 3 |
2.154 | 1 | 4 | ||
2.154 | 1 | 5 | ||
SiCl4 | Silane, tetrachloro- | 2.145 | 1 | 2 |
2.145 | 1 | 3 | ||
2.145 | 1 | 4 | ||
2.145 | 1 | 5 | ||
SiCl3CH3 | methyltrichlorosilane | 2.162 | 1 | 3 |
2.162 | 1 | 4 | ||
2.162 | 1 | 5 |