Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/3-21G
16 | |||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
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 |
---|---|
2.237 | 0.145 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.969 |
Highest value | S4 | Sulfur tetramer | 2.690 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.194 | 1 | 2 |
S2 | Sulfur diatomic | 2.060 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.969 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.181 | 1 | 2 |
H2S2 | Disulfane | 2.268 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.201 | 1 | 2 |
S3- | Sulfur trimer anion | 2.191 | 1 | 2 |
2.191 | 1 | 3 | ||
S3 | Sulfur trimer | 2.319 | 1 | 2 |
2.319 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 2.136 | 1 | 2 |
2.136 | 1 | 3 | ||
SSO | Disulfur monoxide | 2.101 | 2 | 3 |
ClS2 | Sulfur chloride | 2.084 | 2 | 3 |
HSSSH | trisulfane | 2.257 | 1 | 2 |
2.257 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.260 | 2 | 3 |
Si3H8 | trisilane | 2.360 | 1 | 2 |
2.360 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.690 | 1 | 2 |
2.061 | 1 | 3 | ||
2.061 | 2 | 4 | ||
2.690 | 3 | 4 | ||
FSSF | Difluorodisulfane | 2.198 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 2.066 | 1 | 2 |
ClSSCl | Disulfur dichloride | 2.155 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.249 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.252 | 1 | 2 |
2.252 | 1 | 3 | ||
S8 | Octasulfur | 2.249 | 1 | 5 |
2.249 | 4 | 5 | ||
2.249 | 3 | 6 | ||
2.249 | 4 | 6 | ||
2.249 | 2 | 7 | ||
2.249 | 3 | 7 | ||
2.249 | 1 | 8 | ||
2.249 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.492 | 1 | 2 |