Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/cc-pCVTZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.15 | 1.16 | 1.16 | 1.17 | 1.17 | 1.18 | 1.18 | 1.19 | 1.19 | 1.20 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.171 | 0.013 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCN | Hydrogen cyanide | 1.155 |
Highest value | AlNC | Aluminum isocyanide | 1.186 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.171 | 1 | 2 |
HCN | Hydrogen cyanide | 1.155 | 1 | 3 |
AlNC | Aluminum isocyanide | 1.186 | 2 | 3 |