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)=FULL/cc-pVQZ
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4 | |||||||||||||||||||||||||||||||
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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 |
---|---|
0.972 | 0.020 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.942 |
Highest value | NOH+ | O-protonated nitric oxide | 1.014 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.962 | 1 | 2 |
H2O | Water | 0.956 | 1 | 2 |
0.956 | 1 | 3 | ||
H3O+ | hydronium cation | 0.974 | 1 | 2 |
0.974 | 1 | 3 | ||
0.974 | 1 | 4 | ||
LiOH | lithium hydroxide | 0.946 | 1 | 3 |
HO2 | Hydroperoxy radical | 0.969 | 1 | 3 |
HO2+ | Hydroperoxy cation | 1.009 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.942 | 1 | 3 |
NOH | Hydroxyimidogen | 0.966 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 1.014 | 2 | 3 |
COH+ | Carbon Monoxide, protonated | 0.988 | 2 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.979 | 2 | 3 |