Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/cc-pCVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.15 | 1.15 | 1.16 | 1.16 | 1.17 | 1.17 | 1.18 | 1.18 | 1.19 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.166 | 0.010 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCN | Hydrogen cyanide | 1.146 |
Highest value | AlNC | Aluminum isocyanide | 1.177 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.169 | 1 | 2 |
CN | Cyano radical | 1.162 | 1 | 2 |
HCN | Hydrogen cyanide | 1.146 | 1 | 3 |
LiCN | lithium cyanide | 1.172 | 2 | 3 |
NaCN | Sodium Cyanide | 1.171 | 1 | 2 |
AlNC | Aluminum isocyanide | 1.177 | 2 | 3 |