Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)/cc-pVQZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
0.94 | 0.95 | 0.96 | 0.97 | 0.98 | 0.99 | 1.00 | 1.01 | 1.02 | 1.03 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.975 | 0.019 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.943 |
Highest value | NOH+ | O-protonated nitric oxide | 1.016 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.964 | 1 | 2 |
OH | Hydroxyl radical | 0.970 | 1 | 2 |
H2O | Water | 0.958 | 1 | 2 |
0.958 | 1 | 3 | ||
H3O+ | hydronium cation | 0.976 | 1 | 2 |
0.976 | 1 | 3 | ||
0.976 | 1 | 4 | ||
LiOH | lithium hydroxide | 0.948 | 1 | 3 |
HO2 | Hydroperoxy radical | 0.970 | 1 | 3 |
HO2+ | Hydroperoxy cation | 1.010 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.943 | 1 | 3 |
NOH | Hydroxyimidogen | 0.968 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 1.016 | 2 | 3 |
COH+ | Carbon Monoxide, protonated | 0.990 | 2 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.981 | 2 | 3 |
HOCl+ | hypochlorous acid cation | 0.989 | 1 | 2 |