Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3=FULL/3-21G
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.46 | 1.47 | 1.48 | 1.49 | 1.50 | 1.51 | 1.52 | 1.53 | 1.54 | 1.55 | 1.56 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.500 | 0.012 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SiHF3 | trifluorosilane | 1.462 |
Highest value | SiH+ | silicon monohydride cation | 1.543 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SiH+ | silicon monohydride cation | 1.543 | 1 | 2 |
SiH3+ | Silyl cation | 1.483 | 1 | 2 |
1.483 | 1 | 3 | ||
1.483 | 1 | 4 | ||
SiH4 | Silane | 1.503 | 1 | 2 |
1.503 | 1 | 3 | ||
1.503 | 1 | 4 | ||
1.503 | 1 | 5 | ||
SiH2D2 | silane-d2 | 1.503 | 1 | 2 |
1.503 | 1 | 3 | ||
SiH3Cl | chlorosilane | 1.494 | 1 | 3 |
1.494 | 1 | 4 | ||
1.494 | 1 | 5 | ||
SiH3Br | bromosilane | 1.496 | 1 | 3 |
1.496 | 1 | 4 | ||
1.496 | 1 | 5 | ||
Si2H4 | Disilene | 1.499 | 1 | 3 |
1.499 | 1 | 4 | ||
1.499 | 2 | 5 | ||
1.499 | 2 | 6 | ||
SiH3OH | silanol | 1.493 | 1 | 3 |
1.506 | 1 | 4 | ||
1.506 | 1 | 5 | ||
SiH3NH2 | Silane, amino | 1.509 | 1 | 3 |
1.505 | 1 | 4 | ||
1.505 | 1 | 5 | ||
Si2H6 | disilane | 1.505 | 1 | 3 |
1.505 | 1 | 4 | ||
1.505 | 1 | 5 | ||
1.505 | 2 | 6 | ||
1.505 | 2 | 7 | ||
1.505 | 2 | 8 | ||
SiH2F2 | difluorosilane | 1.482 | 1 | 4 |
1.482 | 1 | 5 | ||
SiH2Cl2 | dichlorosilane | 1.486 | 1 | 2 |
1.486 | 1 | 3 | ||
SiHF3 | trifluorosilane | 1.462 | 1 | 2 |
N(SiH3)3 | trisilylamine | 1.506 | 2 | 5 |
1.506 | 2 | 8 | ||
1.506 | 2 | 9 | ||
1.506 | 3 | 6 | ||
1.506 | 3 | 10 | ||
1.506 | 3 | 11 | ||
1.506 | 4 | 7 | ||
1.506 | 4 | 12 | ||
1.506 | 4 | 13 |