Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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TPSSh/aug-cc-pVTZ
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.595 | 0.036 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.523 |
Highest value | FSN | Thiazyl fluoride | 1.686 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF | Monosulfur monofluoride | 1.618 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.527 | 1 | 2 |
SF2 | sulfur difluoride | 1.614 | 1 | 2 |
1.614 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.686 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.629 | 1 | 2 |
SF4 | Sulfur tetrafluoride | 1.677 | 1 | 2 |
1.677 | 1 | 3 | ||
1.577 | 1 | 4 | ||
1.577 | 1 | 5 | ||
SF5+ | pentafluoro sulfur cation | 1.553 | 1 | 2 |
1.523 | 1 | 3 | ||
1.523 | 1 | 4 | ||
1.523 | 1 | 5 | ||
1.553 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.625 | 1 | 3 |
1.625 | 1 | 4 | ||
1.575 | 1 | 5 | ||
1.575 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.589 | 1 | 2 |
1.589 | 1 | 3 | ||
1.589 | 1 | 4 | ||
1.589 | 1 | 5 | ||
1.589 | 1 | 6 | ||
1.589 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.599 | 1 | 3 |
1.599 | 1 | 4 | ||
1.599 | 1 | 5 | ||
1.599 | 1 | 6 | ||
1.593 | 1 | 7 | ||
S2F10 | disulphur decafluoride | 1.605 | 1 | 3 |
1.605 | 1 | 4 | ||
1.605 | 1 | 5 | ||
1.605 | 1 | 6 | ||
1.585 | 1 | 7 | ||
1.605 | 2 | 8 | ||
1.605 | 2 | 9 | ||
1.605 | 2 | 10 | ||
1.605 | 2 | 11 | ||
1.585 | 2 | 12 |