Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/6-311G*
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 | 1.95 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.613 | 0.061 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.525 |
Highest value | SF2- | sulfur difluoride anion | 1.853 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF | Monosulfur monofluoride | 1.625 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.529 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.853 | 1 | 2 |
1.853 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.620 | 1 | 2 |
1.620 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.691 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.634 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.625 | 1 | 3 |
1.625 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.598 | 1 | 2 |
1.689 | 1 | 3 | ||
1.689 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.575 | 1 | 4 |
1.575 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.678 | 1 | 2 |
1.678 | 1 | 3 | ||
1.581 | 1 | 4 | ||
1.581 | 1 | 5 | ||
SF5 | Sulfur pentafluoride | 1.567 | 1 | 2 |
1.638 | 1 | 3 | ||
1.638 | 1 | 4 | ||
1.638 | 1 | 5 | ||
1.638 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.553 | 1 | 2 |
1.525 | 1 | 3 | ||
1.525 | 1 | 4 | ||
1.525 | 1 | 5 | ||
1.553 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.627 | 1 | 3 |
1.627 | 1 | 4 | ||
1.582 | 1 | 5 | ||
1.582 | 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 | 1.602 | 1 | 3 |
1.602 | 1 | 4 | ||
1.602 | 1 | 5 | ||
1.602 | 1 | 6 | ||
1.594 | 1 | 7 | ||
S2F10 | disulphur decafluoride | 1.607 | 1 | 3 |
1.607 | 1 | 4 | ||
1.607 | 1 | 5 | ||
1.607 | 1 | 6 | ||
1.586 | 1 | 7 | ||
1.607 | 2 | 8 | ||
1.607 | 2 | 9 | ||
1.607 | 2 | 10 | ||
1.607 | 2 | 11 | ||
1.586 | 2 | 12 |