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-pVDZ
18 | ||||||||||||||||||||||||||||
16 | ||||||||||||||||||||||||||||
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12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
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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 |
---|---|
2.094 | 0.259 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SSO | Disulfur monoxide | 1.915 |
Highest value | S4 | Sulfur tetramer | 3.141 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.915 | 1 | 2 |
HS2 | Thiosulfeno radical | 1.993 | 1 | 2 |
H2S2 | Disulfane | 2.082 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.016 | 1 | 2 |
S3- | Sulfur trimer anion | 2.020 | 1 | 2 |
2.020 | 1 | 3 | ||
S3 | Sulfur trimer | 1.938 | 1 | 2 |
1.938 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.947 | 1 | 2 |
1.947 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.915 | 2 | 3 |
HSSSH | trisulfane | 2.081 | 1 | 2 |
2.081 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.076 | 2 | 3 |
Si3H8 | trisilane | 2.351 | 1 | 2 |
2.351 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.143 | 1 | 2 |
1.926 | 1 | 3 | ||
1.926 | 2 | 4 | ||
3.141 | 3 | 4 | ||
ClSSCl | Disulfur dichloride | 1.971 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.068 | 1 | 2 |
S2F10 | disulphur decafluoride | 2.317 | 1 | 2 |