Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/3-21G*
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.90 | 1.90 | 1.91 | 1.91 | 1.92 | 1.92 | 1.93 | 1.93 | 1.94 | 1.94 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.930 | 0.015 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | IF3 | iodone trifluoride | 1.904 |
Highest value | IF3 | iodone trifluoride | 1.939 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
IF | Iodine monofluoride | 1.937 | 1 | 2 |
IF3 | iodone trifluoride | 1.904 | 1 | 2 |
1.939 | 1 | 3 | ||
1.939 | 1 | 4 |