Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
MP3=FULL/6-311+G(3df,2p)
45 | ||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||
35 | ||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.80 | 1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.095 | 0.345 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.941 |
Highest value | HClO3 | Chloric Acid | 2.416 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.965 | 1 | 2 |
OH+ | hydoxyl cation | 1.022 | 1 | 2 |
H2O- | water anion | 1.018 | 1 | 2 |
1.018 | 1 | 3 | ||
H2O | Water | 0.953 | 1 | 2 |
0.953 | 1 | 3 | ||
H2O+ | water cation | 0.994 | 1 | 2 |
0.994 | 1 | 3 | ||
HDO | Water-d1 | 0.953 | 1 | 2 |
0.953 | 1 | 3 | ||
LiOH | lithium hydroxide | 0.942 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.941 | 1 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.974 | 2 | 3 |
KOH | Potassium hydroxide | 0.947 | 2 | 3 |
HOCl | hypochlorous acid | 0.957 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 0.981 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.957 | 1 | 3 |
0.957 | 2 | 4 | ||
H2OO | water oxide | 0.961 | 1 | 3 |
0.961 | 1 | 4 | ||
HOSH | hydrogen thioperoxide | 0.955 | 2 | 4 |
CH2OH+ | hydroxymethyl cation | 0.973 | 2 | 5 |
NH2OH | hydroxylamine | 0.953 | 2 | 3 |
NH2OH+ | Hydroxylamine cation | 0.972 | 2 | 3 |
NH3OH+ | N-protonated hydroxylamine | 0.965 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 0.970 | 2 | 5 |
0.971 | 2 | 6 | ||
SiH3OH | silanol | 0.950 | 2 | 6 |
H5O2+ | Dihydroxonium ion | 1.186 | 1 | 2 |
1.186 | 1 | 3 | ||
0.960 | 2 | 4 | ||
0.960 | 2 | 5 | ||
0.960 | 3 | 6 | ||
0.960 | 3 | 7 | ||
HOCO | Hydrocarboxyl radical | 0.956 | 2 | 4 |
O3H+ | protonated ozone | 1.817 | 2 | 4 |
HCOOH | Formic acid | 0.960 | 2 | 5 |
Be(OH)2 | Beryllium hydroxide | 0.944 | 2 | 4 |
0.944 | 3 | 5 | ||
H2COO | Dioxymethyl radical | 1.994 | 1 | 3 |
1.960 | 1 | 4 | ||
H2COO+ | dioxymethyl cation | 2.023 | 1 | 3 |
1.948 | 1 | 4 | ||
HOCHNH | hydroxymethylimine | 0.953 | 2 | 5 |
CH2COH+ | ketene, protonated | 0.977 | 3 | 6 |
CH2FOH | fluoromethanol | 0.954 | 3 | 6 |
NH2CHOH+ | Formamide, O-protonated | 0.964 | 2 | 7 |
NH2CH2OH | aminomethanol | 0.954 | 3 | 8 |
HClO3 | Chloric Acid | 2.416 | 2 | 5 |
HOCH2CN | cyanomethanol | 0.954 | 3 | 6 |
CH3C(OH)=NH | Ethaninidic acid | 0.959 | 4 | 9 |
C3H6O | Acetone enol | 0.955 | 4 | 10 |