Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
ROMP2/aug-cc-pVDZ
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 |
---|---|
1.269 | 0.099 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.130 |
Highest value | CH3OO+ | methylperoxy cation | 1.531 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.202 | 1 | 2 |
CO+ | carbon monoxide cation | 1.140 | 1 | 2 |
HCO- | formyl anion | 1.257 | 1 | 3 |
HCO | Formyl radical | 1.195 | 1 | 3 |
HCO+ | Formyl cation | 1.130 | 1 | 3 |
H2CO- | formaldehyde anion | 1.229 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.207 | 1 | 2 |
CH3O+ | Methoxy cation | 1.305 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.378 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.435 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.398 | 1 | 2 |
CO2- | Carbon dioxide anion | 1.251 | 1 | 2 |
1.251 | 1 | 3 | ||
CO2+ | Carbon dioxide cation | 1.195 | 1 | 2 |
1.195 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.176 | 2 | 3 |
NCO | isocyanato radical | 1.187 | 2 | 3 |
OCS+ | Carbonyl sulfide cation | 1.152 | 1 | 2 |
FCO | Carbonyl fluoride | 1.183 | 2 | 3 |
ClCO | carbonyl monochloride | 1.165 | 2 | 3 |
HCOO | formate neutral radical | 1.214 | 1 | 3 |
1.341 | 1 | 4 | ||
HCCO | ketenyl radical | 1.186 | 1 | 3 |
HFCO+ | formyl fluoride cation | 1.257 | 1 | 2 |
CH3OO+ | methylperoxy cation | 1.531 | 1 | 2 |
CH2CHO | Vinyloxy radical | 1.245 | 1 | 4 |
CH2OOH | CH2OOH radical | 1.374 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.215 | 1 | 3 |
CH3CH2O | Ethoxy radical | 1.393 | 2 | 3 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.387 | 1 | 3 |
CH2CH2OH | 2-hydroxy ethyl radical | 1.452 | 1 | 2 |
CH3OCH2 | methoxymethyl radical | 1.435 | 1 | 2 |
1.365 | 1 | 3 | ||
CF2O+ | Carbonic difluoride cation | 1.280 | 1 | 2 |
C2H2O2 | Ethanedial | 1.225 | 1 | 5 |
1.225 | 2 | 6 | ||
CH3COCH2 | Acetonyl radical | 1.245 | 1 | 2 |
C6H5CHO | benzaldehyde | 1.229 | 7 | 8 |