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/cc-pVDZ
16 | |||||||||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | 2.90 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.084 | 0.190 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2F2 | Thio-thionyl fluoride | 1.879 |
Highest value | S4 | Sulfur tetramer | 2.747 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.049 | 1 | 2 |
S2 | Sulfur diatomic | 1.936 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.885 | 1 | 2 |
HS2 | Thiosulfeno radical | 1.997 | 1 | 2 |
H2S2 | Disulfane | 2.091 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.028 | 1 | 2 |
S3- | Sulfur trimer anion | 2.024 | 1 | 2 |
2.024 | 1 | 3 | ||
S3 | Sulfur trimer | 1.964 | 1 | 2 |
1.964 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.957 | 1 | 2 |
1.957 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.942 | 2 | 3 |
ClS2 | Sulfur chloride | 1.918 | 2 | 3 |
HSSSH | trisulfane | 2.089 | 1 | 2 |
2.089 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.084 | 2 | 3 |
Si3H8 | trisilane | 2.362 | 1 | 2 |
2.362 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.747 | 1 | 2 |
1.958 | 1 | 3 | ||
1.958 | 2 | 4 | ||
2.747 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.941 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.879 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.995 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.076 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.085 | 1 | 2 |
2.085 | 1 | 3 | ||
S8 | Octasulfur | 2.089 | 1 | 5 |
2.089 | 4 | 5 | ||
2.089 | 3 | 6 | ||
2.089 | 4 | 6 | ||
2.089 | 2 | 7 | ||
2.089 | 3 | 7 | ||
2.089 | 1 | 8 | ||
2.089 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.292 | 1 | 2 |