Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/6-31G*
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 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.630 | 0.076 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF+ | sulfur monofluoride cation | 1.542 |
Highest value | SF2- | sulfur difluoride anion | 1.834 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.749 | 1 | 2 |
SF | Monosulfur monofluoride | 1.627 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.542 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.834 | 1 | 2 |
1.834 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.622 | 1 | 2 |
1.622 | 1 | 3 | ||
SF2+ | sulfur difluoride cation | 1.544 | 1 | 2 |
1.544 | 1 | 3 | ||
SFCl | Sulfur chloride fluoride | 1.633 | 1 | 2 |
FSSF | Difluorodisulfane | 1.659 | 1 | 3 |
1.659 | 2 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.582 | 1 | 4 |
1.582 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.667 | 1 | 2 |
1.667 | 1 | 3 | ||
1.588 | 1 | 4 | ||
1.588 | 1 | 5 | ||
SF6 | Sulfur Hexafluoride | 1.595 | 1 | 2 |
1.595 | 1 | 3 | ||
1.595 | 1 | 4 | ||
1.595 | 1 | 5 | ||
1.595 | 1 | 6 | ||
1.595 | 1 | 7 |