Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/6-31G*
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.276 | 0.096 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.132 |
Highest value | CH3OO+ | methylperoxy cation | 1.522 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.250 | 1 | 2 |
CO+ | carbon monoxide cation | 1.143 | 1 | 2 |
HCO- | formyl anion | 1.257 | 1 | 3 |
HCO | Formyl radical | 1.195 | 1 | 3 |
HCO+ | Formyl cation | 1.132 | 1 | 3 |
H2CO- | formaldehyde anion | 1.309 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.210 | 1 | 2 |
CH3O+ | Methoxy cation | 1.310 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.374 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.349 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.410 | 1 | 2 |
CO2- | Carbon dioxide anion | 1.258 | 1 | 2 |
1.258 | 1 | 3 | ||
CO2+ | Carbon dioxide cation | 1.196 | 1 | 2 |
1.196 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.179 | 2 | 3 |
NCO | isocyanato radical | 1.190 | 2 | 3 |
OCS+ | Carbonyl sulfide cation | 1.155 | 1 | 2 |
FCO | Carbonyl fluoride | 1.185 | 2 | 3 |
ClCO | carbonyl monochloride | 1.173 | 2 | 3 |
HCOO | formate neutral radical | 1.211 | 1 | 3 |
1.339 | 1 | 4 | ||
HCCO | ketenyl radical | 1.191 | 1 | 3 |
HFCO+ | formyl fluoride cation | 1.257 | 1 | 2 |
CH3OO+ | methylperoxy cation | 1.522 | 1 | 2 |
CH2CHO | Vinyloxy radical | 1.242 | 1 | 4 |
CH2OOH | CH2OOH radical | 1.373 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.218 | 1 | 3 |
CH3CH2O | Ethoxy radical | 1.392 | 2 | 3 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.381 | 1 | 3 |
CH2CH2OH | 2-hydroxy ethyl radical | 1.441 | 1 | 2 |
CH3OCH2 | methoxymethyl radical | 1.426 | 1 | 2 |
1.364 | 1 | 3 | ||
CF2O+ | Carbonic difluoride cation | 1.280 | 1 | 2 |
C2H2O2 | Ethanedial | 1.224 | 1 | 5 |
1.224 | 2 | 6 | ||
CH3COCH2 | Acetonyl radical | 1.242 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.462 | 2 | 3 |
CH3COCH3- | acetone anion | 1.308 | 1 | 2 |
C6H5CHO | benzaldehyde | 1.227 | 7 | 8 |