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
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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 |
---|---|
1.319 | 0.111 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.154 |
Highest value | CH3OO+ | methylperoxy cation | 1.629 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.287 | 1 | 2 |
CO+ | carbon monoxide cation | 1.171 | 1 | 2 |
HCO- | formyl anion | 1.296 | 1 | 3 |
HCO | Formyl radical | 1.225 | 1 | 3 |
HCO+ | Formyl cation | 1.154 | 1 | 3 |
H2CO- | formaldehyde anion | 1.355 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.241 | 1 | 2 |
CH3O+ | Methoxy cation | 1.394 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.412 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.408 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.507 | 1 | 2 |
CO2- | Carbon dioxide anion | 1.292 | 1 | 2 |
1.292 | 1 | 3 | ||
CO2+ | Carbon dioxide cation | 1.223 | 1 | 2 |
1.223 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.208 | 2 | 3 |
NCO | isocyanato radical | 1.228 | 2 | 3 |
OCS+ | Carbonyl sulfide cation | 1.174 | 1 | 2 |
FCO | Carbonyl fluoride | 1.206 | 2 | 3 |
ClCO | carbonyl monochloride | 1.194 | 2 | 3 |
HCOO | formate neutral radical | 1.242 | 1 | 3 |
1.392 | 1 | 4 | ||
HCCO | ketenyl radical | 1.233 | 1 | 3 |
HFCO+ | formyl fluoride cation | 1.283 | 1 | 2 |
CH3OO+ | methylperoxy cation | 1.629 | 1 | 2 |
CH2CHO | Vinyloxy radical | 1.290 | 1 | 4 |
CH2OOH | CH2OOH radical | 1.413 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.252 | 1 | 3 |
CH3CH2O | Ethoxy radical | 1.456 | 2 | 3 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.421 | 1 | 3 |
CH2CH2OH | 2-hydroxy ethyl radical | 1.494 | 1 | 2 |
CH3OCH2 | methoxymethyl radical | 1.474 | 1 | 2 |
1.404 | 1 | 3 | ||
CF2O+ | Carbonic difluoride cation | 1.311 | 1 | 2 |
C2H2O2 | Ethanedial | 1.262 | 1 | 5 |
1.262 | 2 | 6 | ||
CH3COCH2 | Acetonyl radical | 1.284 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.509 | 2 | 3 |
CH3COCH3- | acetone anion | 1.351 | 1 | 2 |