Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/aug-cc-pVTZ
16 | ||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
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 |
---|---|
2.084 | 0.282 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SSO | Disulfur monoxide | 1.892 |
Highest value | S4 | Sulfur tetramer | 3.180 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.896 | 1 | 2 |
HS2 | Thiosulfeno radical | 1.971 | 1 | 2 |
H2S2 | Disulfane | 2.061 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 1.997 | 1 | 2 |
S3- | Sulfur trimer anion | 1.998 | 1 | 2 |
1.998 | 1 | 3 | ||
S3 | Sulfur trimer | 1.917 | 1 | 2 |
1.917 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.925 | 1 | 2 |
1.925 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.892 | 2 | 3 |
HSSSH | trisulfane | 2.061 | 1 | 2 |
2.061 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.053 | 2 | 3 |
Si3H8 | trisilane | 2.345 | 1 | 2 |
2.345 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.096 | 1 | 2 |
1.907 | 1 | 3 | ||
1.907 | 2 | 4 | ||
3.180 | 3 | 4 | ||
S2F10 | disulphur decafluoride | 2.306 | 1 | 2 |