Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/STO-3G
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.958 | 0.119 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | LiC | Lithium Carbide | 1.793 |
Highest value | LiCN | lithium cyanide | 2.071 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
LiC | Lithium Carbide | 1.793 | 1 | 2 |
CH3Li | methyl lithium | 2.010 | 1 | 2 |
LiCN | lithium cyanide | 2.071 | 1 | 2 |