Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/STO-3G
70 | ||||||||||||||||||||||||||||||||||||||||
60 | ||||||||||||||||||||||||||||||||||||||||
50 | ||||||||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.438 | 0.040 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2SiH2 | silaethylene | 1.419 |
Highest value | Si2H2 | disilyne | 1.655 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SiH- | silicon monohydride anion | 1.519 | 1 | 2 |
SiH | Silylidyne | 1.470 | 1 | 2 |
SiH+ | silicon monohydride cation | 1.471 | 1 | 2 |
SiH2- | silicon dihydride anion | 1.493 | 1 | 2 |
1.493 | 1 | 3 | ||
SiH2+ | silicon dihydride cation | 1.447 | 1 | 2 |
1.447 | 1 | 3 | ||
SiH3- | Silyl anion | 1.475 | 1 | 2 |
1.475 | 1 | 3 | ||
1.475 | 1 | 4 | ||
SiH3 | Silyl radical | 1.426 | 1 | 2 |
1.426 | 1 | 3 | ||
1.426 | 1 | 4 | ||
SiH3+ | Silyl cation | 1.436 | 1 | 2 |
1.436 | 1 | 3 | ||
1.436 | 1 | 4 | ||
SiH4 | Silane | 1.422 | 1 | 2 |
1.422 | 1 | 3 | ||
1.422 | 1 | 4 | ||
1.422 | 1 | 5 | ||
SiH2D2 | silane-d2 | 1.421 | 1 | 2 |
1.421 | 1 | 3 | ||
HSiF | fluorosilylene | 1.471 | 1 | 3 |
HSiCl | Chlorosilylene | 1.461 | 1 | 3 |
HSiBr | monobromosilylene | 1.461 | 1 | 3 |
Si2H2 | disilyne | 1.655 | 1 | 3 |
1.655 | 2 | 4 | ||
SiH3F | monofluorosilane | 1.423 | 1 | 3 |
1.423 | 1 | 4 | ||
1.423 | 1 | 5 | ||
SiH3Cl | chlorosilane | 1.422 | 1 | 3 |
1.422 | 1 | 4 | ||
1.422 | 1 | 5 | ||
SiH3Br | bromosilane | 1.423 | 1 | 3 |
1.423 | 1 | 4 | ||
1.423 | 1 | 5 | ||
SiH3I | Silyl Iodide | 1.423 | 1 | 3 |
1.423 | 1 | 4 | ||
1.423 | 1 | 5 | ||
Si2H4 | Disilene | 1.429 | 1 | 3 |
1.429 | 1 | 4 | ||
1.429 | 2 | 5 | ||
1.429 | 2 | 6 | ||
CH2SiH2 | silaethylene | 1.419 | 2 | 5 |
1.419 | 2 | 6 | ||
SiH3OH | silanol | 1.420 | 1 | 3 |
1.425 | 1 | 4 | ||
1.425 | 1 | 5 | ||
SiH3NH2 | Silane, amino | 1.426 | 1 | 3 |
1.422 | 1 | 4 | ||
1.422 | 1 | 5 | ||
CH3SiH3 | methyl silane | 1.423 | 2 | 6 |
1.423 | 2 | 7 | ||
1.423 | 2 | 8 | ||
Si2H6 | disilane | 1.423 | 1 | 3 |
1.423 | 1 | 4 | ||
1.423 | 1 | 5 | ||
1.423 | 2 | 6 | ||
1.423 | 2 | 7 | ||
1.423 | 2 | 8 | ||
SiH2F2 | difluorosilane | 1.423 | 1 | 4 |
1.423 | 1 | 5 | ||
SiH2Cl2 | dichlorosilane | 1.424 | 1 | 2 |
1.424 | 1 | 3 | ||
SiH2(CH3)2 | dimethylsilane | 1.424 | 1 | 2 |
1.424 | 1 | 3 | ||
SiHF3 | trifluorosilane | 1.420 | 1 | 2 |
SiHCl3 | Trichlorosilane | 1.426 | 1 | 2 |
N(SiH3)3 | trisilylamine | 1.423 | 2 | 5 |
1.423 | 3 | 6 | ||
1.423 | 4 | 7 | ||
1.425 | 2 | 8 | ||
1.425 | 2 | 9 | ||
1.425 | 3 | 10 | ||
1.425 | 3 | 11 | ||
1.425 | 4 | 12 | ||
1.425 | 4 | 13 | ||
SiH3CCl3 | (trichloromethyl)silane | 1.421 | 1 | 3 |
1.421 | 1 | 4 | ||
1.421 | 1 | 5 |