Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/3-21G
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.685 | 0.029 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF+ | sulfur monofluoride cation | 1.631 |
Highest value | FSN | Thiazyl fluoride | 1.768 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF | Monosulfur monofluoride | 1.703 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.631 | 1 | 2 |
SF2 | sulfur difluoride | 1.704 | 1 | 2 |
1.704 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.768 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.705 | 1 | 2 |
SF4 | Sulfur tetrafluoride | 1.734 | 1 | 2 |
1.734 | 1 | 3 | ||
1.680 | 1 | 4 | ||
1.680 | 1 | 5 | ||
SF5+ | pentafluoro sulfur cation | 1.658 | 1 | 2 |
1.641 | 1 | 3 | ||
1.641 | 1 | 4 | ||
1.641 | 1 | 5 | ||
1.658 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.698 | 1 | 3 |
1.698 | 1 | 4 | ||
1.676 | 1 | 5 | ||
1.676 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.668 | 1 | 2 |
1.668 | 1 | 3 | ||
1.668 | 1 | 4 | ||
1.668 | 1 | 5 | ||
1.668 | 1 | 6 | ||
1.668 | 1 | 7 | ||
S2F10 | disulphur decafluoride | 1.701 | 1 | 3 |
1.701 | 1 | 4 | ||
1.701 | 1 | 5 | ||
1.701 | 1 | 6 | ||
1.656 | 1 | 7 | ||
1.701 | 2 | 8 | ||
1.701 | 2 | 9 | ||
1.701 | 2 | 10 | ||
1.701 | 2 | 11 | ||
1.656 | 2 | 12 |