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/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 |
---|---|
2.105 | 0.266 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2F2 | Thio-thionyl fluoride | 1.894 |
Highest value | S4 | Sulfur tetramer | 3.161 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.927 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.019 | 1 | 2 |
H2S2 | Disulfane | 2.105 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.029 | 1 | 2 |
S3- | Sulfur trimer anion | 2.036 | 1 | 2 |
2.036 | 1 | 3 | ||
S3 | Sulfur trimer | 1.953 | 1 | 2 |
1.953 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.962 | 1 | 2 |
1.962 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.927 | 2 | 3 |
HSSSH | trisulfane | 2.102 | 1 | 2 |
2.102 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.098 | 2 | 3 |
Si3H8 | trisilane | 2.367 | 1 | 2 |
2.367 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.161 | 1 | 2 |
1.939 | 1 | 3 | ||
1.939 | 2 | 4 | ||
3.161 | 3 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.894 | 1 | 2 |
S2F10 | disulphur decafluoride | 2.277 | 1 | 2 |