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=FULL/cc-pCVTZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
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 |
---|---|
2.144 | 0.249 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S4 | Sulfur tetramer | 1.930 |
Highest value | S4 | Sulfur tetramer | 2.606 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS2 | Thiosulfeno radical | 1.969 | 1 | 2 |
H2S2 | Disulfane | 2.066 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.002 | 1 | 2 |
S3+ | Sulfur trimer cation | 1.939 | 1 | 2 |
1.939 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.056 | 2 | 3 |
Si3H8 | trisilane | 2.340 | 1 | 2 |
2.340 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.606 | 1 | 2 |
1.930 | 1 | 3 | ||
1.930 | 2 | 4 | ||
2.606 | 3 | 4 |