Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/cc-pVDZ
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 | 3.00 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.089 | 0.200 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.863 |
Highest value | S4 | Sulfur tetramer | 2.837 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.063 | 1 | 2 |
S2 | Sulfur diatomic | 1.941 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.863 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.008 | 1 | 2 |
H2S2 | Disulfane | 2.103 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.044 | 1 | 2 |
S3- | Sulfur trimer anion | 2.053 | 1 | 2 |
2.053 | 1 | 3 | ||
S3 | Sulfur trimer | 1.969 | 1 | 2 |
1.969 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.977 | 1 | 2 |
1.977 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.951 | 2 | 3 |
HSSSH | trisulfane | 2.104 | 1 | 2 |
2.104 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.093 | 2 | 3 |
Si3H8 | trisilane | 2.361 | 1 | 2 |
2.361 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.412 | 1 | 2 |
1.937 | 1 | 3 | ||
1.937 | 2 | 4 | ||
2.837 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.939 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.906 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.971 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.085 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.101 | 1 | 2 |
2.101 | 1 | 3 | ||
S2F10 | disulphur decafluoride | 2.370 | 1 | 2 |