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(T)=FULL/daug-cc-pVTZ
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.012 | 0.201 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.946 |
Highest value | O3H+ | protonated ozone | 1.911 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.966 | 1 | 2 |
H2O | Water | 0.959 | 1 | 2 |
0.959 | 1 | 3 | ||
BeOH | beryllium monohydroxide | 0.946 | 1 | 3 |
HOF | Hypofluorous acid | 0.968 | 1 | 2 |
HOCl | hypochlorous acid | 0.965 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 0.988 | 1 | 2 |
H2OO | water oxide | 0.967 | 1 | 3 |
0.967 | 1 | 4 | ||
NH2OH | hydroxylamine | 0.960 | 2 | 3 |
NH2OH+ | Hydroxylamine cation | 0.978 | 2 | 3 |
CH3OH+ | Methyl alcohol cation | 0.986 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.971 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 0.976 | 2 | 5 |
0.976 | 2 | 6 | ||
SiH3OH | silanol | 0.956 | 2 | 6 |
O3H+ | protonated ozone | 1.911 | 2 | 4 |
HCOOH | Formic acid | 0.963 | 2 | 5 |
CH2FOH | fluoromethanol | 0.961 | 3 | 6 |
NH2CHOH+ | Formamide, O-protonated | 0.970 | 2 | 7 |
CH3C(OH)=NH | Ethaninidic acid | 0.966 | 4 | 9 |