Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/6-31G*
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.007 | 0.107 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | LiC | Lithium Carbide | 1.895 |
Highest value | LiCN | lithium cyanide | 2.150 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
LiC | Lithium Carbide | 1.895 | 1 | 2 |
CH3Li | methyl lithium | 1.975 | 1 | 2 |
LiCN | lithium cyanide | 2.150 | 1 | 2 |