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*
60 | ||||||||||||||||||||||||||||||||||||||||
50 | ||||||||||||||||||||||||||||||||||||||||
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20 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.497 | 0.036 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SiHF3 | trifluorosilane | 1.463 |
Highest value | Si2H2 | disilyne | 1.677 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SiH- | silicon monohydride anion | 1.567 | 1 | 2 |
SiH | Silylidyne | 1.533 | 1 | 2 |
SiH+ | silicon monohydride cation | 1.515 | 1 | 2 |
SiH2- | silicon dihydride anion | 1.557 | 1 | 2 |
1.557 | 1 | 3 | ||
SiH2+ | silicon dihydride cation | 1.490 | 1 | 2 |
1.490 | 1 | 3 | ||
SiH3- | Silyl anion | 1.548 | 1 | 2 |
1.548 | 1 | 3 | ||
1.548 | 1 | 4 | ||
SiH3 | Silyl radical | 1.487 | 1 | 2 |
1.487 | 1 | 3 | ||
1.487 | 1 | 4 | ||
SiH3+ | Silyl cation | 1.470 | 1 | 2 |
1.470 | 1 | 3 | ||
1.470 | 1 | 4 | ||
SiH4 | Silane | 1.485 | 1 | 2 |
1.485 | 1 | 3 | ||
1.485 | 1 | 4 | ||
1.485 | 1 | 5 | ||
SiH2D2 | silane-d2 | 1.485 | 1 | 2 |
1.485 | 1 | 3 | ||
HSiF | fluorosilylene | 1.543 | 1 | 3 |
HSiCl | Chlorosilylene | 1.528 | 1 | 3 |
HSiBr | monobromosilylene | 1.528 | 1 | 3 |
Si2H2 | disilyne | 1.677 | 1 | 3 |
1.677 | 2 | 4 | ||
SiH3F | monofluorosilane | 1.484 | 1 | 3 |
1.484 | 1 | 4 | ||
1.484 | 1 | 5 | ||
SiH3Cl | chlorosilane | 1.480 | 1 | 3 |
1.480 | 1 | 4 | ||
1.480 | 1 | 5 | ||
SiH3Br | bromosilane | 1.481 | 1 | 3 |
1.481 | 1 | 4 | ||
1.481 | 1 | 5 | ||
SiH3I | Silyl Iodide | 1.482 | 1 | 3 |
1.482 | 1 | 4 | ||
1.482 | 1 | 5 | ||
Si2H4 | Disilene | 1.484 | 1 | 3 |
1.484 | 1 | 4 | ||
1.484 | 2 | 5 | ||
1.484 | 2 | 6 | ||
CH2SiH2 | silaethylene | 1.478 | 2 | 5 |
1.478 | 2 | 6 | ||
SiH3OH | silanol | 1.480 | 1 | 3 |
1.492 | 1 | 4 | ||
1.492 | 1 | 5 | ||
SiH3NH2 | Silane, amino | 1.495 | 1 | 3 |
1.489 | 1 | 4 | ||
1.489 | 1 | 5 | ||
CH3SiH3 | methyl silane | 1.488 | 2 | 6 |
1.488 | 2 | 7 | ||
1.488 | 2 | 8 | ||
Si2H6 | disilane | 1.488 | 1 | 3 |
1.488 | 1 | 4 | ||
1.488 | 1 | 5 | ||
1.488 | 2 | 6 | ||
1.488 | 2 | 7 | ||
1.488 | 2 | 8 | ||
SiH2F2 | difluorosilane | 1.477 | 1 | 4 |
1.477 | 1 | 5 | ||
SiH2Cl2 | dichlorosilane | 1.475 | 1 | 2 |
1.475 | 1 | 3 | ||
SiH2(CH3)2 | dimethylsilane | 1.491 | 1 | 2 |
1.491 | 1 | 3 | ||
SiHF3 | trifluorosilane | 1.463 | 1 | 2 |
SiHCl3 | Trichlorosilane | 1.469 | 1 | 2 |
N(SiH3)3 | trisilylamine | 1.487 | 2 | 5 |
1.487 | 3 | 6 | ||
1.487 | 4 | 7 | ||
1.487 | 2 | 8 | ||
1.487 | 2 | 9 | ||
1.487 | 3 | 10 | ||
1.487 | 3 | 11 | ||
1.487 | 4 | 12 | ||
1.487 | 4 | 13 | ||
SiH3CCl3 | (trichloromethyl)silane | 1.479 | 1 | 3 |
1.479 | 1 | 4 | ||
1.479 | 1 | 5 |