Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3/daug-cc-pVTZ
30 | |||||||||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.995 | 0.160 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.947 |
Highest value | O3H+ | protonated ozone | 1.824 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.958 | 1 | 2 |
OH | Hydroxyl radical | 0.969 | 1 | 2 |
OH+ | hydoxyl cation | 1.026 | 1 | 2 |
H2O- | water anion | 0.959 | 1 | 2 |
0.959 | 1 | 3 | ||
H2O | Water | 0.956 | 1 | 2 |
0.956 | 1 | 3 | ||
BeOH | beryllium monohydroxide | 0.947 | 1 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.978 | 2 | 3 |
HOCl | hypochlorous acid | 0.960 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 0.985 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.960 | 1 | 3 |
0.960 | 2 | 4 | ||
H2OO | water oxide | 0.964 | 1 | 3 |
0.964 | 1 | 4 | ||
HOSH | hydrogen thioperoxide | 0.958 | 2 | 4 |
CH3OH+ | Methyl alcohol cation | 0.986 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.968 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 0.973 | 2 | 5 |
0.974 | 2 | 6 | ||
SiH3OH | silanol | 0.953 | 2 | 6 |
O3H+ | protonated ozone | 1.824 | 2 | 4 |
HCOOH | Formic acid | 0.959 | 2 | 5 |
CH2FOH | fluoromethanol | 0.958 | 3 | 6 |
NH2CHOH+ | Formamide, O-protonated | 0.967 | 2 | 7 |
H3AlO3 | Aluminum hydroxide | 0.951 | 2 | 5 |
0.951 | 3 | 6 | ||
0.951 | 4 | 7 |