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/aug-cc-pCVTZ
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.45 | 1.46 | 1.47 | 1.48 | 1.49 | 1.50 | 1.51 | 1.52 | 1.53 | 1.54 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.480 | 0.014 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SiHF3 | trifluorosilane | 1.456 |
Highest value | SiH | Silylidyne | 1.530 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SiH | Silylidyne | 1.530 | 1 | 2 |
SiH3 | Silyl radical | 1.483 | 1 | 2 |
1.483 | 1 | 3 | ||
1.483 | 1 | 4 | ||
SiH3+ | Silyl cation | 1.468 | 1 | 2 |
1.468 | 1 | 3 | ||
1.468 | 1 | 4 | ||
SiH3F | monofluorosilane | 1.477 | 1 | 3 |
1.477 | 1 | 4 | ||
1.477 | 1 | 5 | ||
Si2H6 | disilane | 1.484 | 1 | 3 |
1.484 | 1 | 4 | ||
1.484 | 1 | 5 | ||
1.484 | 2 | 6 | ||
1.484 | 2 | 7 | ||
1.484 | 2 | 8 | ||
SiH2Cl2 | dichlorosilane | 1.469 | 1 | 2 |
1.469 | 1 | 3 | ||
SiHF3 | trifluorosilane | 1.456 | 1 | 2 |