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/CEP-31G
70 | ||||||||||||||||||||||||||||
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 |
---|---|
1.525 | 0.050 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SiHF3 | trifluorosilane | 1.480 |
Highest value | Si2H2 | disilyne | 1.775 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SiH- | silicon monohydride anion | 1.621 | 1 | 2 |
SiH | Silylidyne | 1.587 | 1 | 2 |
SiH+ | silicon monohydride cation | 1.579 | 1 | 2 |
SiH2- | silicon dihydride anion | 1.603 | 1 | 2 |
1.603 | 1 | 3 | ||
SiH2 | silicon dihydride | 1.572 | 1 | 2 |
1.572 | 1 | 3 | ||
SiH2+ | silicon dihydride cation | 1.524 | 1 | 2 |
1.524 | 1 | 3 | ||
SiH3- | Silyl anion | 1.585 | 1 | 2 |
1.585 | 1 | 3 | ||
1.585 | 1 | 4 | ||
SiH3 | Silyl radical | 1.511 | 1 | 2 |
1.511 | 1 | 3 | ||
1.511 | 1 | 4 | ||
SiH3+ | Silyl cation | 1.497 | 1 | 2 |
1.497 | 1 | 3 | ||
1.497 | 1 | 4 | ||
SiH4 | Silane | 1.507 | 1 | 2 |
1.507 | 1 | 3 | ||
1.507 | 1 | 4 | ||
1.507 | 1 | 5 | ||
SiH2D2 | silane-d2 | 1.507 | 1 | 2 |
1.507 | 1 | 3 | ||
HSiF | fluorosilylene | 1.581 | 1 | 3 |
HSiCl | Chlorosilylene | 1.577 | 1 | 3 |
HSiBr | monobromosilylene | 1.577 | 1 | 3 |
Si2H2 | disilyne | 1.775 | 1 | 3 |
1.775 | 2 | 4 | ||
SiH3F | monofluorosilane | 1.502 | 1 | 3 |
1.502 | 1 | 4 | ||
1.502 | 1 | 5 | ||
SiH3Cl | chlorosilane | 1.501 | 1 | 3 |
1.501 | 1 | 4 | ||
1.501 | 1 | 5 | ||
SiH3Br | bromosilane | 1.502 | 1 | 3 |
1.502 | 1 | 4 | ||
1.502 | 1 | 5 | ||
SiH3I | Silyl Iodide | 1.502 | 1 | 3 |
1.502 | 1 | 4 | ||
1.502 | 1 | 5 | ||
Si2H4 | Disilene | 1.508 | 1 | 3 |
1.508 | 1 | 4 | ||
1.508 | 2 | 5 | ||
1.508 | 2 | 6 | ||
CH2SiH2 | silaethylene | 1.498 | 2 | 5 |
1.498 | 2 | 6 | ||
SiH3OH | silanol | 1.498 | 1 | 3 |
1.512 | 1 | 4 | ||
1.512 | 1 | 5 | ||
SiH3NH2 | Silane, amino | 1.516 | 1 | 3 |
1.509 | 1 | 4 | ||
1.509 | 1 | 5 | ||
CH3SiH3 | methyl silane | 1.510 | 2 | 6 |
1.510 | 2 | 7 | ||
1.510 | 2 | 8 | ||
Si2H6 | disilane | 1.510 | 1 | 3 |
1.510 | 1 | 4 | ||
1.510 | 1 | 5 | ||
1.510 | 2 | 6 | ||
1.510 | 2 | 7 | ||
1.510 | 2 | 8 | ||
SiH2F2 | difluorosilane | 1.494 | 1 | 4 |
1.494 | 1 | 5 | ||
SiH2Cl2 | dichlorosilane | 1.497 | 1 | 2 |
1.497 | 1 | 3 | ||
SiH2(CH3)2 | dimethylsilane | 1.514 | 1 | 2 |
1.514 | 1 | 3 | ||
SiHF3 | trifluorosilane | 1.480 | 1 | 2 |
SiHCl3 | Trichlorosilane | 1.495 | 1 | 2 |
N(SiH3)3 | trisilylamine | 1.507 | 2 | 5 |
1.511 | 2 | 8 | ||
1.511 | 2 | 9 | ||
1.507 | 3 | 6 | ||
1.511 | 3 | 10 | ||
1.511 | 3 | 11 | ||
1.507 | 4 | 7 | ||
1.511 | 4 | 12 | ||
1.511 | 4 | 13 | ||
SiH3CCl3 | (trichloromethyl)silane | 1.499 | 1 | 3 |
1.499 | 1 | 4 | ||
1.499 | 1 | 5 |