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 |
QCISD(T)/6-31+G**
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.286 | 0.098 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO | Carbon monoxide | 1.149 |
Highest value | CHOCH2OH | hydroxy acetaldehyde | 1.413 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO | Carbon monoxide | 1.149 | 1 | 2 |
H2CO | Formaldehyde | 1.223 | 1 | 2 |
CO2 | Carbon dioxide | 1.179 | 1 | 2 |
1.179 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.402 | 1 | 4 |
1.402 | 1 | 5 | ||
CH3CO | Acetyl radical | 1.199 | 2 | 3 |
CH2CHOH | ethenol | 1.376 | 2 | 3 |
CHOCH2OH | hydroxy acetaldehyde | 1.413 | 1 | 3 |
1.226 | 2 | 4 | ||
CaCO3 | Calcium Carbonate | 1.229 | 1 | 2 |
1.371 | 1 | 4 | ||
1.371 | 1 | 5 |