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 |
CCD/3-21G*
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 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.049 | 0.171 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.827 |
Highest value | S4 | Sulfur tetramer | 2.608 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.015 | 1 | 2 |
S2 | Sulfur diatomic | 1.897 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.827 | 1 | 2 |
HS2 | Thiosulfeno radical | 1.979 | 1 | 2 |
H2S2 | Disulfane | 2.068 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 1.998 | 1 | 2 |
S3- | Sulfur trimer anion | 1.995 | 1 | 2 |
1.995 | 1 | 3 | ||
S3 | Sulfur trimer | 1.917 | 1 | 2 |
1.917 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.920 | 1 | 2 |
1.920 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.886 | 2 | 3 |
HSSSH | trisulfane | 2.065 | 1 | 2 |
2.065 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.061 | 2 | 3 |
Si3H8 | trisilane | 2.327 | 1 | 2 |
2.327 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.608 | 1 | 2 |
1.890 | 1 | 3 | ||
1.890 | 2 | 4 | ||
2.608 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.936 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.862 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.984 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.053 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.060 | 1 | 2 |
2.060 | 1 | 3 | ||
S8 | Octasulfur | 2.063 | 1 | 5 |
2.063 | 4 | 5 | ||
2.063 | 3 | 6 | ||
2.063 | 4 | 6 | ||
2.063 | 2 | 7 | ||
2.063 | 3 | 7 | ||
2.063 | 1 | 8 | ||
2.063 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.164 | 1 | 2 |