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/cc-pV(T+d)Z
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.482 | 0.014 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SiHCl3 | Trichlorosilane | 1.463 |
Highest value | SiH | Silylidyne | 1.529 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SiH | Silylidyne | 1.529 | 1 | 2 |
SiH2 | silicon dihydride | 1.522 | 1 | 2 |
1.522 | 1 | 3 | ||
SiH3 | Silyl radical | 1.482 | 1 | 2 |
1.482 | 1 | 3 | ||
1.482 | 1 | 4 | ||
SiH3+ | Silyl cation | 1.467 | 1 | 2 |
1.467 | 1 | 3 | ||
1.467 | 1 | 4 | ||
SiH4 | Silane | 1.479 | 1 | 2 |
1.479 | 1 | 3 | ||
1.479 | 1 | 4 | ||
1.479 | 1 | 5 | ||
SiH3F | monofluorosilane | 1.476 | 1 | 3 |
1.476 | 1 | 4 | ||
1.476 | 1 | 5 | ||
SiH3Cl | chlorosilane | 1.475 | 1 | 3 |
1.475 | 1 | 4 | ||
1.475 | 1 | 5 | ||
CH3SiH3 | methyl silane | 1.483 | 2 | 6 |
1.483 | 2 | 7 | ||
1.483 | 2 | 8 | ||
Si2H6 | disilane | 1.483 | 1 | 3 |
1.483 | 1 | 4 | ||
1.483 | 1 | 5 | ||
1.483 | 2 | 6 | ||
1.483 | 2 | 7 | ||
1.483 | 2 | 8 | ||
SiH2Cl2 | dichlorosilane | 1.469 | 1 | 2 |
1.469 | 1 | 3 | ||
SiH2(CH3)2 | dimethylsilane | 1.486 | 1 | 2 |
1.486 | 1 | 3 | ||
SiHCl3 | Trichlorosilane | 1.463 | 1 | 2 |
SiH(CH3)3 | trimethylsilane | 1.489 | 1 | 2 |
SiH3CCl3 | (trichloromethyl)silane | 1.475 | 1 | 3 |
1.475 | 1 | 4 | ||
1.475 | 1 | 5 |