Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CID/3-21G
60 | ||||||||||||||||||||||||||||||||||
50 | ||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.508 | 0.029 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SiHF3 | trifluorosilane | 1.458 |
Highest value | SiH- | silicon monohydride anion | 1.608 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SiH- | silicon monohydride anion | 1.608 | 1 | 2 |
SiH | Silylidyne | 1.570 | 1 | 2 |
SiH+ | silicon monohydride cation | 1.548 | 1 | 2 |
SiH2- | silicon dihydride anion | 1.592 | 1 | 2 |
1.592 | 1 | 3 | ||
SiH2+ | silicon dihydride cation | 1.504 | 1 | 2 |
1.504 | 1 | 3 | ||
SiH3- | Silyl anion | 1.579 | 1 | 2 |
1.579 | 1 | 3 | ||
1.579 | 1 | 4 | ||
SiH3 | Silyl radical | 1.505 | 1 | 2 |
1.505 | 1 | 3 | ||
1.505 | 1 | 4 | ||
SiH3+ | Silyl cation | 1.485 | 1 | 2 |
1.485 | 1 | 3 | ||
1.485 | 1 | 4 | ||
SiH4 | Silane | 1.504 | 1 | 2 |
1.504 | 1 | 3 | ||
1.504 | 1 | 4 | ||
1.504 | 1 | 5 | ||
SiH2D2 | silane-d2 | 1.504 | 1 | 2 |
1.504 | 1 | 3 | ||
HSiF | fluorosilylene | 1.559 | 1 | 3 |
HSiCl | Chlorosilylene | 1.553 | 1 | 3 |
HSiBr | monobromosilylene | 1.554 | 1 | 3 |
Si2H2 | disilyne | 1.505 | 1 | 3 |
1.505 | 2 | 4 | ||
SiH3F | monofluorosilane | 1.494 | 1 | 3 |
1.494 | 1 | 4 | ||
1.494 | 1 | 5 | ||
SiH3Cl | chlorosilane | 1.493 | 1 | 3 |
1.493 | 1 | 4 | ||
1.493 | 1 | 5 | ||
SiH3Br | bromosilane | 1.496 | 1 | 3 |
1.496 | 1 | 4 | ||
1.496 | 1 | 5 | ||
SiH3I | Silyl Iodide | 1.495 | 1 | 3 |
1.495 | 1 | 4 | ||
1.495 | 1 | 5 | ||
Si2H4 | Disilene | 1.496 | 1 | 3 |
1.496 | 1 | 4 | ||
1.496 | 2 | 5 | ||
1.496 | 2 | 6 | ||
CH2SiH2 | silaethylene | 1.492 | 2 | 5 |
1.492 | 2 | 6 | ||
SiH3OH | silanol | 1.491 | 1 | 3 |
1.504 | 1 | 4 | ||
1.504 | 1 | 5 | ||
SiH3NH2 | Silane, amino | 1.507 | 1 | 3 |
1.503 | 1 | 4 | ||
1.503 | 1 | 5 | ||
Si2H6 | disilane | 1.504 | 1 | 3 |
1.504 | 1 | 4 | ||
1.504 | 1 | 5 | ||
1.504 | 2 | 6 | ||
1.504 | 2 | 7 | ||
1.504 | 2 | 8 | ||
SiH2F2 | difluorosilane | 1.478 | 1 | 4 |
1.478 | 1 | 5 | ||
SiH2Cl2 | dichlorosilane | 1.484 | 1 | 2 |
1.484 | 1 | 3 | ||
SiH2(CH3)2 | dimethylsilane | 1.506 | 1 | 2 |
1.506 | 1 | 3 | ||
SiHF3 | trifluorosilane | 1.458 | 1 | 2 |
N(SiH3)3 | trisilylamine | 1.501 | 2 | 5 |
1.501 | 2 | 8 | ||
1.501 | 2 | 9 | ||
1.501 | 3 | 6 | ||
1.501 | 3 | 10 | ||
1.501 | 3 | 11 | ||
1.501 | 4 | 7 | ||
1.501 | 4 | 12 | ||
1.501 | 4 | 13 | ||
SiH3CCl3 | (trichloromethyl)silane | 1.490 | 1 | 3 |
1.490 | 1 | 4 | ||
1.490 | 1 | 5 |