Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/3-21G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.99 | 1.99 | 2.00 | 2.00 | 2.01 | 2.01 | 2.02 | 2.02 | 2.03 | 2.03 | 2.04 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.019 | 0.018 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | IF3 | iodone trifluoride | 1.990 |
Highest value | IF3 | iodone trifluoride | 2.033 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
IF | Iodine monofluoride | 2.022 | 1 | 2 |
IF3 | iodone trifluoride | 1.990 | 1 | 2 |
2.033 | 1 | 3 | ||
2.033 | 1 | 4 |