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(T)=FULL/cc-pCVTZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.14 | 1.16 | 1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.192 | 0.045 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCN | Hydrogen cyanide | 1.157 |
Highest value | CH2NN | diazomethane | 1.300 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.180 | 1 | 2 |
HCN | Hydrogen cyanide | 1.157 | 1 | 3 |
LiCN | lithium cyanide | 1.182 | 2 | 3 |
NaCN | Sodium Cyanide | 1.181 | 1 | 2 |
AlNC | Aluminum isocyanide | 1.185 | 2 | 3 |
ClCN | chlorocyanogen | 1.162 | 2 | 3 |
CH2NN | diazomethane | 1.300 | 1 | 2 |