Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PM6
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.491 | 0.053 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SiHF3 | trifluorosilane | 1.419 |
Highest value | Si2H2 | disilyne | 1.799 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SiH | Silylidyne | 1.550 | 1 | 2 |
SiH3 | Silyl radical | 1.495 | 1 | 2 |
1.495 | 1 | 3 | ||
1.495 | 1 | 4 | ||
SiH4+ | Silane cation | 1.528 | 1 | 2 |
1.528 | 1 | 3 | ||
1.528 | 1 | 4 | ||
1.528 | 1 | 5 | ||
HSiF | fluorosilylene | 1.504 | 1 | 3 |
HSiCl | Chlorosilylene | 1.530 | 1 | 3 |
HSiBr | monobromosilylene | 1.536 | 1 | 3 |
Si2H2 | disilyne | 1.799 | 1 | 3 |
1.499 | 2 | 4 | ||
SiH3F | monofluorosilane | 1.464 | 1 | 3 |
1.464 | 1 | 4 | ||
1.464 | 1 | 5 | ||
SiH3Cl | chlorosilane | 1.471 | 1 | 3 |
1.471 | 1 | 4 | ||
1.471 | 1 | 5 | ||
SiH3I | Silyl Iodide | 1.487 | 1 | 3 |
1.487 | 1 | 4 | ||
1.487 | 1 | 5 | ||
Si2H4 | Disilene | 1.506 | 1 | 3 |
1.506 | 1 | 4 | ||
1.506 | 2 | 5 | ||
1.506 | 2 | 6 | ||
SiH3OH | silanol | 1.460 | 1 | 3 |
1.460 | 1 | 4 | ||
1.460 | 1 | 5 | ||
SiH3NH2 | Silane, amino | 1.468 | 1 | 3 |
1.470 | 1 | 4 | ||
1.470 | 1 | 5 | ||
SiH2F2 | difluorosilane | 1.443 | 1 | 4 |
1.443 | 1 | 5 | ||
SiH2Cl2 | dichlorosilane | 1.457 | 1 | 2 |
1.457 | 1 | 3 | ||
SiHF3 | trifluorosilane | 1.419 | 1 | 2 |
N(SiH3)3 | trisilylamine | 1.476 | 2 | 5 |
1.473 | 2 | 8 | ||
1.473 | 2 | 9 | ||
1.476 | 3 | 6 | ||
1.473 | 3 | 10 | ||
1.473 | 3 | 11 | ||
1.476 | 4 | 7 | ||
1.473 | 4 | 12 | ||
1.473 | 4 | 13 |