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/6-31G(2df,p)
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.05 | 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 |
---|---|
1.257 | 0.134 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OCS+ | Carbonyl sulfide cation | 1.094 |
Highest value | CH3OO+ | methylperoxy cation | 1.550 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2OH | Hydroxymethyl radical | 1.355 | 1 | 2 |
CO2+ | Carbon dioxide cation | 1.143 | 1 | 2 |
1.143 | 1 | 3 | ||
NCO | isocyanato radical | 1.135 | 2 | 3 |
OCS+ | Carbonyl sulfide cation | 1.094 | 1 | 2 |
HCCO | ketenyl radical | 1.136 | 1 | 3 |
CH3OO | methylperoxy radical | 1.413 | 1 | 2 |
CH3OO+ | methylperoxy cation | 1.550 | 1 | 2 |
C6H5O | phenoxy radical | 1.200 | 1 | 7 |
C6H12O2 | Hexanoic acid | 1.330 | 6 | 7 |
1.182 | 6 | 8 | ||
C6H12O2 | Methyl pivalate | 1.325 | 3 | 6 |
1.183 | 3 | 7 | ||
1.412 | 6 | 8 |