Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/6-311G**
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1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | 2.90 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.092 | 0.240 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.862 |
Highest value | S4 | Sulfur tetramer | 2.771 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2- | sulfur diatomic anion | 2.059 | 1 | 2 |
S2 | Sulfur diatomic | 1.930 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.862 | 1 | 2 |
HS2 | Thiosulfeno radical | 2.004 | 1 | 2 |
H2S2 | Disulfane | 2.099 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.030 | 1 | 2 |
S3- | Sulfur trimer anion | 2.032 | 1 | 2 |
2.032 | 1 | 3 | ||
S3 | Sulfur trimer | 1.967 | 1 | 2 |
1.967 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.953 | 1 | 2 |
1.953 | 1 | 3 | ||
HSSSH | trisulfane | 2.095 | 1 | 2 |
2.095 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.090 | 2 | 3 |
Si3H8 | trisilane | 2.343 | 1 | 2 |
2.343 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.771 | 1 | 2 |
1.958 | 1 | 3 | ||
1.958 | 2 | 4 | ||
2.771 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.932 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.874 | 1 | 2 |