Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/Def2TZVPP
30 | ||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.45 | 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 |
---|---|
1.558 | 0.075 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.470 |
Highest value | SF2- | sulfur difluoride anion | 1.888 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.648 | 1 | 2 |
SF | Monosulfur monofluoride | 1.567 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.476 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.888 | 1 | 2 |
1.888 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.557 | 1 | 2 |
1.557 | 1 | 3 | ||
SF2+ | sulfur difluoride cation | 1.502 | 1 | 2 |
1.502 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.583 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.568 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.549 | 1 | 3 |
1.549 | 1 | 4 | ||
FSSF | Difluorodisulfane | 1.593 | 1 | 3 |
1.593 | 2 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.558 | 1 | 3 |
1.558 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.538 | 1 | 2 |
1.624 | 1 | 3 | ||
1.624 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.506 | 1 | 4 |
1.506 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.613 | 1 | 2 |
1.613 | 1 | 3 | ||
1.511 | 1 | 4 | ||
1.511 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.538 | 3 | 4 |
SF5 | Sulfur pentafluoride | 1.522 | 1 | 2 |
1.573 | 1 | 3 | ||
1.573 | 1 | 4 | ||
1.573 | 1 | 5 | ||
1.573 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.503 | 1 | 2 |
1.470 | 1 | 3 | ||
1.470 | 1 | 4 | ||
1.470 | 1 | 5 | ||
1.503 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.563 | 1 | 3 |
1.563 | 1 | 4 | ||
1.511 | 1 | 5 | ||
1.511 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.529 | 1 | 2 |
1.529 | 1 | 3 | ||
1.529 | 1 | 4 | ||
1.529 | 1 | 5 | ||
1.529 | 1 | 6 | ||
1.529 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.544 | 1 | 3 |
1.544 | 1 | 4 | ||
1.544 | 1 | 5 | ||
1.544 | 1 | 6 | ||
1.539 | 1 | 7 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.571 | 1 | 8 |
1.567 | 1 | 9 | ||
1.549 | 1 | 10 |