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 |
CCSD/3-21G*
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.259 | 0.099 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO | Carbon monoxide | 1.158 |
Highest value | CaCO3 | Calcium Carbonate | 1.424 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO | Carbon monoxide | 1.158 | 1 | 2 |
H2CO | Formaldehyde | 1.243 | 1 | 2 |
CO2 | Carbon dioxide | 1.185 | 1 | 2 |
1.185 | 1 | 3 | ||
CH3CO | Acetyl radical | 1.216 | 2 | 3 |
CaCO3 | Calcium Carbonate | 1.235 | 1 | 2 |
1.424 | 1 | 4 | ||
1.424 | 1 | 5 |