Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
B2PLYP/cc-pVTZ
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.588 | 0.036 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.513 |
Highest value | FSN | Thiazyl fluoride | 1.684 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.671 | 1 | 2 |
SF | Monosulfur monofluoride | 1.607 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.522 | 1 | 2 |
SF2 | sulfur difluoride | 1.600 | 1 | 2 |
1.600 | 1 | 3 | ||
SF2+ | sulfur difluoride cation | 1.544 | 1 | 2 |
1.544 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.684 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.622 | 1 | 2 |
FSSF | Difluorodisulfane | 1.632 | 1 | 3 |
1.632 | 2 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.604 | 1 | 3 |
1.604 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.548 | 1 | 4 |
1.548 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.655 | 1 | 2 |
1.655 | 1 | 3 | ||
1.562 | 1 | 4 | ||
1.562 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.588 | 3 | 4 |
SF5+ | pentafluoro sulfur cation | 1.546 | 1 | 2 |
1.513 | 1 | 3 | ||
1.513 | 1 | 4 | ||
1.513 | 1 | 5 | ||
1.546 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.616 | 1 | 3 |
1.616 | 1 | 4 | ||
1.565 | 1 | 5 | ||
1.565 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.585 | 1 | 2 |
1.585 | 1 | 3 | ||
1.585 | 1 | 4 | ||
1.585 | 1 | 5 | ||
1.585 | 1 | 6 | ||
1.585 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.590 | 1 | 3 |
1.590 | 1 | 4 | ||
1.590 | 1 | 5 | ||
1.590 | 1 | 6 | ||
1.583 | 1 | 7 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.613 | 1 | 8 |
1.609 | 1 | 9 | ||
1.591 | 1 | 10 | ||
S2F10 | disulphur decafluoride | 1.596 | 1 | 3 |
1.596 | 1 | 4 | ||
1.596 | 1 | 5 | ||
1.596 | 1 | 6 | ||
1.576 | 1 | 7 | ||
1.596 | 2 | 8 | ||
1.596 | 2 | 9 | ||
1.596 | 2 | 10 | ||
1.596 | 2 | 11 | ||
1.576 | 2 | 12 |