Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/aug-cc-pVDZ
18 | |||||||||||||||||||||||||||||||
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 | 3.60 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.092 | 0.218 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.853 |
Highest value | S4 | Sulfur tetramer | 3.202 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.052 | 1 | 2 |
S2 | Sulfur diatomic | 1.934 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.853 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.014 | 1 | 2 |
H2S2 | Disulfane | 2.109 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.040 | 1 | 2 |
S3- | Sulfur trimer anion | 2.045 | 1 | 2 |
2.045 | 1 | 3 | ||
S3 | Sulfur trimer | 1.959 | 1 | 2 |
1.959 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.967 | 1 | 2 |
1.967 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.934 | 2 | 3 |
ClS2 | Sulfur chloride | 1.941 | 2 | 3 |
HSSSH | trisulfane | 2.108 | 1 | 2 |
2.108 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.102 | 2 | 3 |
Si3H8 | trisilane | 2.365 | 1 | 2 |
2.365 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.193 | 1 | 2 |
1.942 | 1 | 3 | ||
1.942 | 2 | 4 | ||
3.202 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.942 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.896 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.983 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.092 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.102 | 1 | 2 |
2.102 | 1 | 3 | ||
S8 | Octasulfur | 2.106 | 1 | 5 |
2.106 | 4 | 5 | ||
2.106 | 3 | 6 | ||
2.106 | 4 | 6 | ||
2.106 | 2 | 7 | ||
2.106 | 3 | 7 | ||
2.106 | 1 | 8 | ||
2.106 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.377 | 1 | 2 |