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/TZVP
7 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.246 | 0.122 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.078 |
Highest value | C2H4O+ | ethylene oxide cation | 1.496 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.196 | 1 | 2 |
CO+ | carbon monoxide cation | 1.078 | 1 | 2 |
HCO- | formyl anion | 1.216 | 1 | 3 |
HCO | Formyl radical | 1.150 | 1 | 3 |
HCO+ | Formyl cation | 1.078 | 1 | 3 |
H2CO- | formaldehyde anion | 1.278 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.206 | 1 | 2 |
CH3O+ | Methoxy cation | 1.441 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.356 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.384 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.475 | 1 | 2 |
CO2+ | Carbon dioxide cation | 1.244 | 1 | 2 |
1.088 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.130 | 2 | 3 |
NCO | isocyanato radical | 1.133 | 2 | 3 |
FCO | Carbonyl fluoride | 1.143 | 2 | 3 |
ClCO | carbonyl monochloride | 1.104 | 2 | 3 |
HOCO | Hydrocarboxyl radical | 1.314 | 1 | 2 |
1.152 | 1 | 3 | ||
HCOO | formate neutral radical | 1.171 | 1 | 3 |
1.322 | 1 | 4 | ||
HCCO | ketenyl radical | 1.139 | 1 | 3 |
HFCO+ | formyl fluoride cation | 1.236 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.218 | 1 | 3 |
C2H4O+ | ethylene oxide cation | 1.496 | 1 | 2 |
1.496 | 1 | 3 | ||
CH3CHOH | 1-hydroxy-ethyl radical | 1.364 | 1 | 3 |
CH2CH2OH | 2-hydroxy ethyl radical | 1.407 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.253 | 1 | 2 |
C2H2O2 | Ethanedial | 1.178 | 1 | 5 |
1.178 | 2 | 6 | ||
CH3COCH2 | Acetonyl radical | 1.193 | 1 | 2 |
CH3COCH3- | acetone anion | 1.285 | 1 | 2 |