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 |
MP2=FULL/6-31G
30 | ||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
2.295 | 0.246 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2F2 | Thio-thionyl fluoride | 2.001 |
Highest value | S4 | Sulfur tetramer | 3.205 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.236 | 1 | 2 |
S2 | Sulfur diatomic | 2.127 | 1 | 2 |
S2+ | sulfur diatomic cation | 2.182 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.174 | 1 | 2 |
H2S2 | Disulfane | 2.282 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.240 | 1 | 2 |
S3- | Sulfur trimer anion | 2.158 | 1 | 2 |
2.158 | 1 | 3 | ||
S3 | Sulfur trimer | 2.144 | 1 | 2 |
2.144 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 2.056 | 1 | 2 |
2.056 | 1 | 3 | ||
SSO | Disulfur monoxide | 2.115 | 2 | 3 |
HSSSH | trisulfane | 2.277 | 1 | 2 |
2.277 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.275 | 2 | 3 |
Si3H8 | trisilane | 2.389 | 1 | 2 |
2.389 | 1 | 3 | ||
S4 | Sulfur tetramer | 3.205 | 1 | 2 |
2.376 | 1 | 3 | ||
2.376 | 2 | 4 | ||
3.205 | 3 | 4 | ||
FSSF | Difluorodisulfane | 2.174 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 2.001 | 1 | 2 |
ClSSCl | Disulfur dichloride | 2.197 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.267 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.273 | 1 | 2 |
2.273 | 1 | 3 | ||
S8 | Octasulfur | 2.275 | 1 | 5 |
2.275 | 4 | 5 | ||
2.275 | 3 | 6 | ||
2.275 | 4 | 6 | ||
2.275 | 2 | 7 | ||
2.275 | 3 | 7 | ||
2.275 | 1 | 8 | ||
2.275 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.671 | 1 | 2 |