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-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 | 1.95 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.614 | 0.060 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.520 |
Highest value | SF2- | sulfur difluoride anion | 1.855 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.749 | 1 | 2 |
SF | Monosulfur monofluoride | 1.618 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.524 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.855 | 1 | 2 |
1.855 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.613 | 1 | 2 |
1.613 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.683 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.627 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.618 | 1 | 3 |
1.618 | 1 | 4 | ||
FSSF | Difluorodisulfane | 1.659 | 1 | 3 |
1.659 | 2 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.637 | 1 | 3 |
1.637 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.590 | 1 | 2 |
1.687 | 1 | 3 | ||
1.687 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.568 | 1 | 4 |
1.568 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.676 | 1 | 2 |
1.676 | 1 | 3 | ||
1.575 | 1 | 4 | ||
1.575 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.586 | 3 | 4 |
SF5 | Sulfur pentafluoride | 1.563 | 1 | 2 |
1.635 | 1 | 3 | ||
1.635 | 1 | 4 | ||
1.635 | 1 | 5 | ||
1.635 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.552 | 1 | 2 |
1.520 | 1 | 3 | ||
1.520 | 1 | 4 | ||
1.520 | 1 | 5 | ||
1.552 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.624 | 1 | 3 |
1.624 | 1 | 4 | ||
1.574 | 1 | 5 | ||
1.574 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.588 | 1 | 2 |
1.588 | 1 | 3 | ||
1.588 | 1 | 4 | ||
1.588 | 1 | 5 | ||
1.588 | 1 | 6 | ||
1.588 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.599 | 1 | 3 |
1.599 | 1 | 4 | ||
1.599 | 1 | 5 | ||
1.599 | 1 | 6 | ||
1.591 | 1 | 7 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.612 | 1 | 8 |
1.609 | 1 | 9 | ||
1.590 | 1 | 10 | ||
S2F10 | disulphur decafluoride | 1.605 | 1 | 3 |
1.605 | 1 | 4 | ||
1.605 | 1 | 5 | ||
1.605 | 1 | 6 | ||
1.583 | 1 | 7 | ||
1.605 | 2 | 8 | ||
1.605 | 2 | 9 | ||
1.605 | 2 | 10 | ||
1.605 | 2 | 11 | ||
1.583 | 2 | 12 |