Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/STO-3G
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.825 | 0.063 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlN | Aluminum nitride | 1.762 |
Highest value | AlNC | Aluminum isocyanide | 1.888 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlN | Aluminum nitride | 1.762 | 1 | 2 |
AlNC | Aluminum isocyanide | 1.888 | 1 | 2 |