Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/cc-pVQZ
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.635 | 0.073 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF+ | sulfur monofluoride cation | 1.519 |
Highest value | SF2- | sulfur difluoride anion | 1.854 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.741 | 1 | 2 |
SF | Monosulfur monofluoride | 1.613 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.519 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.854 | 1 | 2 |
1.854 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.609 | 1 | 2 |
1.609 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.676 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.623 | 1 | 2 |
FSSF | Difluorodisulfane | 1.655 | 1 | 3 |
1.655 | 2 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.632 | 1 | 3 |
1.632 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.583 | 1 | 2 |
1.683 | 1 | 3 | ||
1.683 | 1 | 4 | ||
SF4 | Sulfur tetrafluoride | 1.673 | 1 | 2 |
1.673 | 1 | 3 | ||
1.569 | 1 | 4 | ||
1.569 | 1 | 5 | ||
SF5 | Sulfur pentafluoride | 1.557 | 1 | 2 |
1.629 | 1 | 3 | ||
1.629 | 1 | 4 | ||
1.629 | 1 | 5 | ||
1.629 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.583 | 1 | 2 |
1.583 | 1 | 3 | ||
1.583 | 1 | 4 | ||
1.583 | 1 | 5 | ||
1.583 | 1 | 6 | ||
1.583 | 1 | 7 |