Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD/cc-pCVTZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.15 | 1.16 | 1.16 | 1.17 | 1.17 | 1.18 | 1.18 | 1.19 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.170 | 0.009 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCN | Hydrogen cyanide | 1.152 |
Highest value | AlNC | Aluminum isocyanide | 1.179 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.174 | 1 | 2 |
CN | Cyano radical | 1.166 | 1 | 2 |
HCN | Hydrogen cyanide | 1.152 | 1 | 3 |
LiCN | lithium cyanide | 1.175 | 2 | 3 |
NaCN | Sodium Cyanide | 1.176 | 1 | 2 |
AlNC | Aluminum isocyanide | 1.179 | 2 | 3 |