Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/3-21G*
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1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.320 | 0.117 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.148 |
Highest value | CH3OO+ | methylperoxy cation | 1.640 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.283 | 1 | 2 |
CO+ | carbon monoxide cation | 1.166 | 1 | 2 |
HCO- | formyl anion | 1.265 | 1 | 3 |
HCO | Formyl radical | 1.221 | 1 | 3 |
HCO+ | Formyl cation | 1.148 | 1 | 3 |
H2CO- | formaldehyde anion | 1.348 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.240 | 1 | 2 |
CH3O+ | Methoxy cation | 1.460 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.411 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.388 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.536 | 1 | 2 |
CO2- | Carbon dioxide anion | 1.286 | 1 | 2 |
1.286 | 1 | 3 | ||
CO2+ | Carbon dioxide cation | 1.217 | 1 | 2 |
1.217 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.201 | 2 | 3 |
OCS+ | Carbonyl sulfide cation | 1.173 | 1 | 2 |
FCO | Carbonyl fluoride | 1.204 | 2 | 3 |
ClCO | carbonyl monochloride | 1.185 | 2 | 3 |
HCOO | formate neutral radical | 1.231 | 1 | 3 |
1.393 | 1 | 4 | ||
HFCO+ | formyl fluoride cation | 1.284 | 1 | 2 |
CH3OO+ | methylperoxy cation | 1.640 | 1 | 2 |
CH2CHO | Vinyloxy radical | 1.284 | 1 | 4 |
CH2OOH | CH2OOH radical | 1.421 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.246 | 1 | 3 |
CH3CH2O | Ethoxy radical | 1.464 | 2 | 3 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.419 | 1 | 3 |
CH2CH2OH | 2-hydroxy ethyl radical | 1.489 | 1 | 2 |
CH3OCH2 | methoxymethyl radical | 1.475 | 1 | 2 |
1.405 | 1 | 3 | ||
CF2O+ | Carbonic difluoride cation | 1.310 | 1 | 2 |
C2H2O2 | Ethanedial | 1.251 | 1 | 5 |
1.251 | 2 | 6 | ||
CH3COCH2 | Acetonyl radical | 1.273 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.505 | 2 | 3 |
CH3COCH3- | acetone anion | 1.345 | 1 | 2 |
C6H5CHO | benzaldehyde | 1.253 | 7 | 8 |