Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/aug-cc-pVTZ
35 | ||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.597 | 0.060 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.509 |
Highest value | SF2- | sulfur difluoride anion | 1.835 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF | Monosulfur monofluoride | 1.604 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.514 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.835 | 1 | 2 |
1.835 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.600 | 1 | 2 |
1.600 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.662 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.614 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.601 | 1 | 3 |
1.601 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.577 | 1 | 2 |
1.671 | 1 | 3 | ||
1.671 | 1 | 4 | ||
SF4 | Sulfur tetrafluoride | 1.662 | 1 | 2 |
1.662 | 1 | 3 | ||
1.562 | 1 | 4 | ||
1.562 | 1 | 5 | ||
SF5 | Sulfur pentafluoride | 1.553 | 1 | 2 |
1.616 | 1 | 3 | ||
1.616 | 1 | 4 | ||
1.616 | 1 | 5 | ||
1.616 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.541 | 1 | 2 |
1.509 | 1 | 3 | ||
1.509 | 1 | 4 | ||
1.509 | 1 | 5 | ||
1.541 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.610 | 1 | 3 |
1.610 | 1 | 4 | ||
1.559 | 1 | 5 | ||
1.559 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.575 | 1 | 2 |
1.575 | 1 | 3 | ||
1.575 | 1 | 4 | ||
1.575 | 1 | 5 | ||
1.575 | 1 | 6 | ||
1.575 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.586 | 1 | 3 |
1.586 | 1 | 4 | ||
1.586 | 1 | 5 | ||
1.586 | 1 | 6 | ||
1.579 | 1 | 7 | ||
S2F10 | disulphur decafluoride | 1.590 | 1 | 3 |
1.590 | 1 | 4 | ||
1.590 | 1 | 5 | ||
1.590 | 1 | 6 | ||
1.573 | 1 | 7 | ||
1.590 | 2 | 8 | ||
1.590 | 2 | 9 | ||
1.590 | 2 | 10 | ||
1.590 | 2 | 11 | ||
1.573 | 2 | 12 |