Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/STO-3G
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 |
---|---|
1.331 | 0.122 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OCS+ | Carbonyl sulfide cation | 1.147 |
Highest value | CH3OO+ | methylperoxy cation | 1.543 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2OH | Hydroxymethyl radical | 1.393 | 1 | 2 |
CO2+ | Carbon dioxide cation | 1.218 | 1 | 2 |
1.218 | 1 | 3 | ||
NCO | isocyanato radical | 1.190 | 2 | 3 |
OCS+ | Carbonyl sulfide cation | 1.147 | 1 | 2 |
HCCO | ketenyl radical | 1.352 | 1 | 3 |
CH3OO | methylperoxy radical | 1.455 | 1 | 2 |
CH3OO+ | methylperoxy cation | 1.543 | 1 | 2 |
C6H5O | phenoxy radical | 1.412 | 1 | 7 |
C6H12O2 | Methyl pivalate | 1.396 | 3 | 6 |
1.215 | 3 | 7 | ||
1.436 | 6 | 8 |