Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/aug-cc-pVTZ
9 | ||||||||||||||||||||||||||||
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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 |
---|---|
2.157 | 0.297 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2 | Sulfur diatomic | 1.940 |
Highest value | S4 | Sulfur tetramer | 3.176 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.940 | 1 | 2 |
H2S2 | Disulfane | 2.113 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.052 | 1 | 2 |
S3 | Sulfur trimer | 1.967 | 1 | 2 |
1.967 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.976 | 1 | 2 |
1.976 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.941 | 2 | 3 |
HSSSH | trisulfane | 2.115 | 1 | 2 |
2.115 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.104 | 2 | 3 |
Si3H8 | trisilane | 2.370 | 1 | 2 |
2.370 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.278 | 1 | 2 |
1.942 | 1 | 3 | ||
1.942 | 2 | 4 | ||
3.176 | 3 | 4 | ||
S2F10 | disulphur decafluoride | 2.480 | 1 | 2 |