Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/cc-pVDZ
35 | ||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
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 |
---|---|
2.074 | 0.204 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.841 |
Highest value | S4 | Sulfur tetramer | 3.098 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.043 | 1 | 2 |
S2 | Sulfur diatomic | 1.921 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.841 | 1 | 2 |
HS2 | Thiosulfeno radical | 1.997 | 1 | 2 |
H2S2 | Disulfane | 2.087 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.021 | 1 | 2 |
S3- | Sulfur trimer anion | 2.031 | 1 | 2 |
2.031 | 1 | 3 | ||
S3 | Sulfur trimer | 1.946 | 1 | 2 |
1.946 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.952 | 1 | 2 |
1.952 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.924 | 2 | 3 |
ClS2 | Sulfur chloride | 1.930 | 2 | 3 |
HSSSH | trisulfane | 2.088 | 1 | 2 |
2.088 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.081 | 2 | 3 |
Si3H8 | trisilane | 2.355 | 1 | 2 |
2.355 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.196 | 1 | 2 |
1.927 | 1 | 3 | ||
1.927 | 2 | 4 | ||
3.098 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.935 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.888 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.976 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.074 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.085 | 1 | 2 |
2.085 | 1 | 3 | ||
S8 | Octasulfur | 2.090 | 1 | 5 |
2.090 | 4 | 5 | ||
2.090 | 3 | 6 | ||
2.090 | 4 | 6 | ||
2.090 | 2 | 7 | ||
2.090 | 3 | 7 | ||
2.090 | 1 | 8 | ||
2.090 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.314 | 1 | 2 |