Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
CCSD(T)/aug-cc-pV(T+d)Z
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.397 | 0.067 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2S | Hydrogen sulfide | 1.339 |
Highest value | Si3H8 | trisilane | 1.487 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS | Mercapto radical | 1.343 | 1 | 2 |
H2S | Hydrogen sulfide | 1.339 | 1 | 2 |
1.339 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.358 | 1 | 2 |
1.358 | 1 | 3 | ||
H2S2 | Disulfane | 1.343 | 1 | 3 |
1.343 | 2 | 4 | ||
H2S2+ | hydrogen disulfide cation | 1.352 | 1 | 3 |
1.352 | 2 | 4 | ||
CH3SH | Methanethiol | 1.339 | 2 | 3 |
CH3SH2+ | protonated methylsulfide | 1.349 | 2 | 6 |
1.349 | 2 | 7 | ||
HSSSH | trisulfane | 1.343 | 2 | 4 |
1.343 | 3 | 5 | ||
Si3H8 | trisilane | 1.487 | 1 | 4 |
1.487 | 1 | 5 | ||
1.484 | 2 | 6 | ||
1.484 | 2 | 8 | ||
1.484 | 2 | 9 | ||
1.484 | 3 | 7 | ||
1.484 | 3 | 10 | ||
1.484 | 3 | 11 |