Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/STO-3G
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.07 | 2.07 | 2.07 | 2.07 | 2.08 | 2.08 | 2.08 | 2.08 | 2.08 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.078 | 0.006 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | IF3 | iodone trifluoride | 2.069 |
Highest value | IF3 | iodone trifluoride | 2.082 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
IF3 | iodone trifluoride | 2.069 | 1 | 2 |
2.082 | 1 | 3 | ||
2.082 | 1 | 4 |