Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/6-31G
60 | ||||||||||||||||||||||||||||
50 | ||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.533 | 0.050 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SiHF3 | trifluorosilane | 1.494 |
Highest value | Si2H2 | disilyne | 1.767 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SiH- | silicon monohydride anion | 1.629 | 1 | 2 |
SiH | Silylidyne | 1.591 | 1 | 2 |
SiH+ | silicon monohydride cation | 1.574 | 1 | 2 |
SiH2- | silicon dihydride anion | 1.612 | 1 | 2 |
1.612 | 1 | 3 | ||
SiH2 | silicon dihydride | 1.578 | 1 | 2 |
1.578 | 1 | 3 | ||
SiH2+ | silicon dihydride cation | 1.527 | 1 | 2 |
1.527 | 1 | 3 | ||
SiH3- | Silyl anion | 1.594 | 1 | 2 |
1.594 | 1 | 3 | ||
1.594 | 1 | 4 | ||
SiH3 | Silyl radical | 1.516 | 1 | 2 |
1.516 | 1 | 3 | ||
1.516 | 1 | 4 | ||
SiH3+ | Silyl cation | 1.502 | 1 | 2 |
1.502 | 1 | 3 | ||
1.502 | 1 | 4 | ||
SiH4 | Silane | 1.512 | 1 | 2 |
1.512 | 1 | 3 | ||
1.512 | 1 | 4 | ||
1.512 | 1 | 5 | ||
SiH2D2 | silane-d2 | 1.512 | 1 | 2 |
1.512 | 1 | 3 | ||
HSiF | fluorosilylene | 1.594 | 1 | 3 |
HSiCl | Chlorosilylene | 1.583 | 1 | 3 |
HSiBr | monobromosilylene | 1.582 | 1 | 3 |
Si2H2 | disilyne | 1.767 | 1 | 3 |
1.767 | 2 | 4 | ||
SiH3F | monofluorosilane | 1.512 | 1 | 3 |
1.512 | 1 | 4 | ||
1.512 | 1 | 5 | ||
SiH3Cl | chlorosilane | 1.508 | 1 | 3 |
1.508 | 1 | 4 | ||
1.508 | 1 | 5 | ||
SiH3Br | bromosilane | 1.507 | 1 | 3 |
1.507 | 1 | 4 | ||
1.507 | 1 | 5 | ||
Si2H4 | Disilene | 1.512 | 1 | 3 |
1.512 | 1 | 4 | ||
1.512 | 2 | 5 | ||
1.512 | 2 | 6 | ||
CH2SiH2 | silaethylene | 1.505 | 2 | 5 |
1.505 | 2 | 6 | ||
SiH3OH | silanol | 1.505 | 1 | 3 |
1.522 | 1 | 4 | ||
1.522 | 1 | 5 | ||
SiH3NH2 | Silane, amino | 1.526 | 1 | 3 |
1.516 | 1 | 4 | ||
1.516 | 1 | 5 | ||
Si2H6 | disilane | 1.515 | 1 | 3 |
1.515 | 1 | 4 | ||
1.515 | 1 | 5 | ||
1.515 | 2 | 6 | ||
1.515 | 2 | 7 | ||
1.515 | 2 | 8 | ||
SiH2F2 | difluorosilane | 1.506 | 1 | 4 |
1.506 | 1 | 5 | ||
SiH2Cl2 | dichlorosilane | 1.503 | 1 | 2 |
1.503 | 1 | 3 | ||
SiH2(CH3)2 | dimethylsilane | 1.521 | 1 | 2 |
1.521 | 1 | 3 | ||
SiHF3 | trifluorosilane | 1.494 | 1 | 2 |
N(SiH3)3 | trisilylamine | 1.515 | 2 | 5 |
1.515 | 3 | 6 | ||
1.515 | 4 | 7 | ||
1.519 | 2 | 8 | ||
1.519 | 2 | 9 | ||
1.519 | 3 | 10 | ||
1.519 | 3 | 11 | ||
1.519 | 4 | 12 | ||
1.519 | 4 | 13 | ||
SiH3CCl3 | (trichloromethyl)silane | 1.506 | 1 | 3 |
1.506 | 1 | 4 | ||
1.506 | 1 | 5 |