Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/cc-pV(T+d)Z
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 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.071 | 0.279 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.836 |
Highest value | S4 | Sulfur tetramer | 3.087 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.911 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.836 | 1 | 2 |
H2S2 | Disulfane | 2.065 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.012 | 1 | 2 |
S3 | Sulfur trimer | 1.933 | 1 | 2 |
1.933 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.942 | 1 | 2 |
1.942 | 1 | 3 | ||
HSSSH | trisulfane | 2.068 | 1 | 2 |
2.068 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.056 | 2 | 3 |
Si3H8 | trisilane | 2.349 | 1 | 2 |
2.349 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.190 | 1 | 2 |
1.913 | 1 | 3 | ||
1.913 | 2 | 4 | ||
3.087 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.897 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.877 | 1 | 2 |