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/cc-pCVTZ
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | 3.60 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.112 | 0.343 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2 | Sulfur diatomic | 1.905 |
Highest value | S4 | Sulfur tetramer | 3.278 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.905 | 1 | 2 |
HS2 | Thiosulfeno radical | 1.980 | 1 | 2 |
H2S2 | Disulfane | 2.074 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.009 | 1 | 2 |
S3 | Sulfur trimer | 1.925 | 1 | 2 |
1.925 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.933 | 1 | 2 |
1.933 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.065 | 2 | 3 |
Si3H8 | trisilane | 2.354 | 1 | 2 |
2.354 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.117 | 1 | 2 |
1.915 | 1 | 3 | ||
1.915 | 2 | 4 | ||
3.278 | 3 | 4 |