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/CEP-121G
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 | 2.90 | 3.00 | 3.10 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.250 | 0.213 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.993 |
Highest value | S4 | Sulfur tetramer | 3.081 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.201 | 1 | 2 |
S2 | Sulfur diatomic | 2.074 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.993 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.178 | 1 | 2 |
H2S2 | Disulfane | 2.267 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.196 | 1 | 2 |
S3- | Sulfur trimer anion | 2.200 | 1 | 2 |
2.200 | 1 | 3 | ||
S3 | Sulfur trimer | 2.118 | 1 | 2 |
2.118 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 2.137 | 1 | 2 |
2.137 | 1 | 3 | ||
SSO | Disulfur monoxide | 2.100 | 2 | 3 |
ClS2 | Sulfur chloride | 2.092 | 2 | 3 |
HSSSH | trisulfane | 2.260 | 1 | 2 |
2.260 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.261 | 2 | 3 |
Si3H8 | trisilane | 2.396 | 1 | 2 |
2.396 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.502 | 1 | 2 |
2.080 | 1 | 3 | ||
2.080 | 2 | 4 | ||
3.081 | 3 | 4 | ||
FSSF | Difluorodisulfane | 2.135 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 2.044 | 1 | 2 |
ClSSCl | Disulfur dichloride | 2.151 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.254 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.256 | 1 | 2 |
2.256 | 1 | 3 | ||
S8 | Octasulfur | 2.257 | 1 | 5 |
2.257 | 4 | 5 | ||
2.257 | 3 | 6 | ||
2.257 | 4 | 6 | ||
2.257 | 2 | 7 | ||
2.257 | 3 | 7 | ||
2.257 | 1 | 8 | ||
2.257 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 3.010 | 1 | 2 |