Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/aug-cc-pVDZ
14 | ||||||||||||||||||||||||||||
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 |
---|---|
2.108 | 0.280 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SSO | Disulfur monoxide | 1.914 |
Highest value | S4 | Sulfur tetramer | 3.133 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.915 | 1 | 2 |
HS2 | Thiosulfeno radical | 1.992 | 1 | 2 |
H2S2 | Disulfane | 2.080 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.015 | 1 | 2 |
S3 | Sulfur trimer | 1.937 | 1 | 2 |
1.937 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.945 | 1 | 2 |
1.945 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.914 | 2 | 3 |
HSSSH | trisulfane | 2.078 | 1 | 2 |
2.078 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.073 | 2 | 3 |
Si3H8 | trisilane | 2.351 | 1 | 2 |
2.351 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.141 | 1 | 2 |
1.925 | 1 | 3 | ||
1.925 | 2 | 4 | ||
3.133 | 3 | 4 | ||
S2F10 | disulphur decafluoride | 2.311 | 1 | 2 |