Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/6-31G
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.432 | 0.114 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2 | Oxygen diatomic | 1.314 |
Highest value | H2O2 | Hydrogen peroxide | 1.586 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2 | Oxygen diatomic | 1.314 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.396 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.586 | 1 | 2 |