Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/3-21G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.94 | 1.94 | 1.95 | 1.95 | 1.96 | 1.96 | 1.97 | 1.97 | 1.98 | 1.98 | 1.99 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.972 | 0.018 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | IF3 | iodone trifluoride | 1.941 |
Highest value | IF3 | iodone trifluoride | 1.983 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
IF | Iodine monofluoride | 1.983 | 1 | 2 |
IF3 | iodone trifluoride | 1.941 | 1 | 2 |
1.983 | 1 | 3 | ||
1.983 | 1 | 4 |