Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
QCISD(TQ)/cc-pVQZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.15 | 1.16 | 1.17 | 1.18 | 1.19 | 1.20 | 1.21 | 1.22 | 1.23 | 1.24 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.196 | 0.030 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCN | Hydrogen cyanide | 1.156 |
Highest value | NCO | isocyanato radical | 1.228 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.179 | 1 | 2 |
HCN | Hydrogen cyanide | 1.156 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.221 | 1 | 3 |
NCO | isocyanato radical | 1.228 | 1 | 2 |