Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/6-31G(2df,p)
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 |
---|---|
2.039 | 0.216 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.818 |
Highest value | S4 | Sulfur tetramer | 3.164 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.008 | 1 | 2 |
S2 | Sulfur diatomic | 1.894 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.818 | 1 | 2 |
HS2 | Thiosulfeno radical | 1.962 | 1 | 2 |
H2S2 | Disulfane | 2.049 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 1.988 | 1 | 2 |
S3- | Sulfur trimer anion | 1.992 | 1 | 2 |
1.992 | 1 | 3 | ||
S3 | Sulfur trimer | 1.909 | 1 | 2 |
1.909 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.916 | 1 | 2 |
1.916 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.885 | 2 | 3 |
ClS2 | Sulfur chloride | 1.905 | 2 | 3 |
HSSSH | trisulfane | 2.051 | 1 | 2 |
2.051 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.042 | 2 | 3 |
Si3H8 | trisilane | 2.335 | 1 | 2 |
2.335 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.079 | 1 | 2 |
1.901 | 1 | 3 | ||
1.901 | 2 | 4 | ||
3.164 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.902 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.866 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.947 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.036 | 1 | 2 |
CH3SSSCH3 | dimethyl trisulfide | 2.045 | 1 | 2 |
2.045 | 1 | 3 | ||
S8 | Octasulfur | 2.051 | 1 | 5 |
2.051 | 4 | 5 | ||
2.051 | 3 | 6 | ||
2.051 | 4 | 6 | ||
2.051 | 2 | 7 | ||
2.051 | 3 | 7 | ||
2.051 | 1 | 8 | ||
2.051 | 2 | 8 | ||
S2F10 | disulphur decafluoride | 2.244 | 1 | 2 |