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 |
ROMP2/aug-cc-pVQZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.254 | 0.150 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OCS+ | Carbonyl sulfide cation | 1.139 |
Highest value | CH3OO+ | methylperoxy cation | 1.512 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO2+ | Carbon dioxide cation | 1.182 | 1 | 2 |
1.182 | 1 | 3 | ||
OCS+ | Carbonyl sulfide cation | 1.139 | 1 | 2 |
CH3OO+ | methylperoxy cation | 1.512 | 1 | 2 |