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/TZVP
6 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
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 |
---|---|
2.123 | 0.222 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S4 | Sulfur tetramer | 1.933 |
Highest value | S4 | Sulfur tetramer | 2.807 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.938 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.008 | 1 | 2 |
H2S2 | Disulfane | 2.102 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.042 | 1 | 2 |
S3- | Sulfur trimer anion | 2.052 | 1 | 2 |
2.052 | 1 | 3 | ||
S3 | Sulfur trimer | 1.966 | 1 | 2 |
1.966 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.972 | 1 | 2 |
1.972 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.943 | 2 | 3 |
HSSSH | trisulfane | 2.104 | 1 | 2 |
2.104 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.093 | 2 | 3 |
Si3H8 | trisilane | 2.357 | 1 | 2 |
2.357 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.427 | 1 | 2 |
1.933 | 1 | 3 | ||
1.933 | 2 | 4 | ||
2.807 | 3 | 4 | ||
S2F10 | disulphur decafluoride | 2.442 | 1 | 2 |