Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/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 |
---|---|
1.267 | 0.101 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO | Carbon monoxide | 1.166 |
Highest value | CaCO3 | Calcium Carbonate | 1.436 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO | Carbon monoxide | 1.166 | 1 | 2 |
H2CO | Formaldehyde | 1.249 | 1 | 2 |
CO2 | Carbon dioxide | 1.194 | 1 | 2 |
1.194 | 1 | 3 | ||
CH3CO | Acetyl radical | 1.219 | 2 | 3 |
CaCO3 | Calcium Carbonate | 1.240 | 1 | 2 |
1.436 | 1 | 4 | ||
1.436 | 1 | 5 |