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/STO-3G
70 | ||||||||||||||||||||||
60 | ||||||||||||||||||||||
50 | ||||||||||||||||||||||
40 | ||||||||||||||||||||||
30 | ||||||||||||||||||||||
20 | ||||||||||||||||||||||
10 | ||||||||||||||||||||||
0 | ||||||||||||||||||||||
1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.477 | 0.044 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2SiH2 | silaethylene | 1.452 |
Highest value | Si2H2 | disilyne | 1.693 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SiH- | silicon monohydride anion | 1.569 | 1 | 2 |
SiH | Silylidyne | 1.518 | 1 | 2 |
SiH+ | silicon monohydride cation | 1.524 | 1 | 2 |
SiH2- | silicon dihydride anion | 1.541 | 1 | 2 |
1.541 | 1 | 3 | ||
SiH2 | silicon dihydride | 1.507 | 1 | 2 |
1.507 | 1 | 3 | ||
SiH2+ | silicon dihydride cation | 1.496 | 1 | 2 |
1.496 | 1 | 3 | ||
SiH3- | Silyl anion | 1.521 | 1 | 2 |
1.521 | 1 | 3 | ||
1.521 | 1 | 4 | ||
SiH3 | Silyl radical | 1.462 | 1 | 2 |
1.462 | 1 | 3 | ||
1.462 | 1 | 4 | ||
SiH3+ | Silyl cation | 1.474 | 1 | 2 |
1.474 | 1 | 3 | ||
1.474 | 1 | 4 | ||
SiH4 | Silane | 1.453 | 1 | 2 |
1.453 | 1 | 3 | ||
1.453 | 1 | 4 | ||
1.453 | 1 | 5 | ||
SiH2D2 | silane-d2 | 1.453 | 1 | 2 |
1.453 | 1 | 3 | ||
HSiF | fluorosilylene | 1.529 | 1 | 3 |
HSiCl | Chlorosilylene | 1.514 | 1 | 3 |
HSiBr | monobromosilylene | 1.514 | 1 | 3 |
Si2H2 | disilyne | 1.693 | 1 | 3 |
1.693 | 2 | 4 | ||
SiH3F | monofluorosilane | 1.463 | 1 | 3 |
1.463 | 1 | 4 | ||
1.463 | 1 | 5 | ||
SiH3Cl | chlorosilane | 1.456 | 1 | 3 |
1.456 | 1 | 4 | ||
1.456 | 1 | 5 | ||
SiH3Br | bromosilane | 1.457 | 1 | 3 |
1.457 | 1 | 4 | ||
1.457 | 1 | 5 | ||
SiH3I | Silyl Iodide | 1.456 | 1 | 3 |
1.456 | 1 | 4 | ||
1.456 | 1 | 5 | ||
Si2H4 | Disilene | 1.463 | 1 | 3 |
1.463 | 1 | 4 | ||
1.463 | 2 | 5 | ||
1.463 | 2 | 6 | ||
CH2SiH2 | silaethylene | 1.452 | 2 | 5 |
1.452 | 2 | 6 | ||
SiH3OH | silanol | 1.454 | 1 | 3 |
1.465 | 1 | 4 | ||
1.465 | 1 | 5 | ||
SiH3NH2 | Silane, amino | 1.466 | 1 | 3 |
1.454 | 1 | 4 | ||
1.454 | 1 | 5 | ||
Si2H6 | disilane | 1.455 | 1 | 3 |
1.455 | 1 | 4 | ||
1.455 | 1 | 5 | ||
1.455 | 2 | 6 | ||
1.455 | 2 | 7 | ||
1.455 | 2 | 8 | ||
SiH2F2 | difluorosilane | 1.470 | 1 | 4 |
1.470 | 1 | 5 | ||
SiH2Cl2 | dichlorosilane | 1.460 | 1 | 2 |
1.460 | 1 | 3 | ||
SiH2(CH3)2 | dimethylsilane | 1.457 | 1 | 2 |
1.457 | 1 | 3 | ||
SiHF3 | trifluorosilane | 1.473 | 1 | 2 |
N(SiH3)3 | trisilylamine | 1.456 | 2 | 5 |
1.456 | 3 | 6 | ||
1.456 | 4 | 7 | ||
1.462 | 2 | 8 | ||
1.462 | 2 | 9 | ||
1.462 | 3 | 10 | ||
1.462 | 3 | 11 | ||
1.462 | 4 | 12 | ||
1.462 | 4 | 13 | ||
SiH3CCl3 | (trichloromethyl)silane | 1.454 | 1 | 3 |
1.454 | 1 | 4 | ||
1.454 | 1 | 5 |