Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)=FULL/cc-pVDZ
8 | |||||||||||||||||||||||||||||||
7 | |||||||||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
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 |
---|---|
2.114 | 0.216 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S4 | Sulfur tetramer | 1.935 |
Highest value | S4 | Sulfur tetramer | 2.658 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.937 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.021 | 1 | 2 |
H2S2 | Disulfane | 2.109 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.039 | 1 | 2 |
S3- | Sulfur trimer anion | 2.045 | 1 | 2 |
2.045 | 1 | 3 | ||
S3 | Sulfur trimer | 1.972 | 1 | 2 |
1.972 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.982 | 1 | 2 |
1.982 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.946 | 2 | 3 |
HSSSH | trisulfane | 2.107 | 1 | 2 |
2.107 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.102 | 2 | 3 |
Si3H8 | trisilane | 2.361 | 1 | 2 |
2.361 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.658 | 1 | 2 |
1.935 | 1 | 3 | ||
1.935 | 2 | 4 | ||
2.658 | 3 | 4 |