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/3-21G
70 | |||||||||||||||||||||||||
60 | |||||||||||||||||||||||||
50 | |||||||||||||||||||||||||
40 | |||||||||||||||||||||||||
30 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.511 | 0.047 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SiHF3 | trifluorosilane | 1.466 |
Highest value | Si2H2 | disilyne | 1.745 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SiH- | silicon monohydride anion | 1.603 | 1 | 2 |
SiH | Silylidyne | 1.564 | 1 | 2 |
SiH+ | silicon monohydride cation | 1.543 | 1 | 2 |
SiH2- | silicon dihydride anion | 1.588 | 1 | 2 |
1.588 | 1 | 3 | ||
SiH2+ | silicon dihydride cation | 1.503 | 1 | 2 |
1.503 | 1 | 3 | ||
SiH3- | Silyl anion | 1.573 | 1 | 2 |
1.573 | 1 | 3 | ||
1.573 | 1 | 4 | ||
SiH3 | Silyl radical | 1.498 | 1 | 2 |
1.498 | 1 | 3 | ||
1.498 | 1 | 4 | ||
SiH3+ | Silyl cation | 1.481 | 1 | 2 |
1.481 | 1 | 3 | ||
1.481 | 1 | 4 | ||
SiH4 | Silane | 1.496 | 1 | 2 |
1.496 | 1 | 3 | ||
1.496 | 1 | 4 | ||
1.496 | 1 | 5 | ||
SiH2D2 | silane-d2 | 1.496 | 1 | 2 |
1.496 | 1 | 3 | ||
HSiF | fluorosilylene | 1.568 | 1 | 3 |
HSiCl | Chlorosilylene | 1.553 | 1 | 3 |
HSiBr | monobromosilylene | 1.554 | 1 | 3 |
Si2H2 | disilyne | 1.745 | 1 | 3 |
1.745 | 2 | 4 | ||
SiH3F | monofluorosilane | 1.493 | 1 | 3 |
1.493 | 1 | 4 | ||
1.493 | 1 | 5 | ||
SiH3Cl | chlorosilane | 1.489 | 1 | 3 |
1.489 | 1 | 4 | ||
1.489 | 1 | 5 | ||
SiH3Br | bromosilane | 1.491 | 1 | 3 |
1.491 | 1 | 4 | ||
1.491 | 1 | 5 | ||
SiH3I | Silyl Iodide | 1.490 | 1 | 3 |
1.490 | 1 | 4 | ||
1.490 | 1 | 5 | ||
Si2H4 | Disilene | 1.492 | 1 | 3 |
1.492 | 1 | 4 | ||
1.492 | 2 | 5 | ||
1.492 | 2 | 6 | ||
CH2SiH2 | silaethylene | 1.487 | 2 | 5 |
1.487 | 2 | 6 | ||
SiH3OH | silanol | 1.488 | 1 | 3 |
1.503 | 1 | 4 | ||
1.503 | 1 | 5 | ||
SiH3NH2 | Silane, amino | 1.506 | 1 | 3 |
1.500 | 1 | 4 | ||
1.500 | 1 | 5 | ||
CH3SiH3 | methyl silane | 1.500 | 2 | 6 |
1.500 | 2 | 7 | ||
1.500 | 2 | 8 | ||
Si2H6 | disilane | 1.498 | 1 | 3 |
1.498 | 1 | 4 | ||
1.498 | 1 | 5 | ||
1.498 | 2 | 6 | ||
1.498 | 2 | 7 | ||
1.498 | 2 | 8 | ||
SiH2F2 | difluorosilane | 1.483 | 1 | 4 |
1.483 | 1 | 5 | ||
SiH2Cl2 | dichlorosilane | 1.482 | 1 | 2 |
1.482 | 1 | 3 | ||
SiH2(CH3)2 | dimethylsilane | 1.503 | 1 | 2 |
1.503 | 1 | 3 | ||
SiHF3 | trifluorosilane | 1.466 | 1 | 2 |
SiHCl3 | Trichlorosilane | 1.477 | 1 | 2 |
N(SiH3)3 | trisilylamine | 1.499 | 2 | 5 |
1.501 | 2 | 8 | ||
1.501 | 2 | 9 | ||
1.499 | 3 | 6 | ||
1.501 | 3 | 10 | ||
1.501 | 3 | 11 | ||
1.499 | 4 | 7 | ||
1.501 | 4 | 12 | ||
1.501 | 4 | 13 | ||
SiH3CCl3 | (trichloromethyl)silane | 1.489 | 1 | 3 |
1.489 | 1 | 4 | ||
1.489 | 1 | 5 |