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/6-31G**
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1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.260 | 0.117 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.087 |
Highest value | CH3OO+ | methylperoxy cation | 1.553 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.216 | 1 | 2 |
CO+ | carbon monoxide cation | 1.088 | 1 | 2 |
HCO- | formyl anion | 1.222 | 1 | 3 |
HCO | Formyl radical | 1.158 | 1 | 3 |
HCO+ | Formyl cation | 1.087 | 1 | 3 |
H2CO- | formaldehyde anion | 1.282 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.214 | 1 | 2 |
CH3O | Methoxy radical | 1.387 | 1 | 2 |
CH3O+ | Methoxy cation | 1.437 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.358 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.318 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.473 | 1 | 2 |
CO2- | Carbon dioxide anion | 1.224 | 1 | 2 |
1.224 | 1 | 3 | ||
CO2+ | Carbon dioxide cation | 1.252 | 1 | 2 |
1.097 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.139 | 2 | 3 |
NCO | isocyanato radical | 1.142 | 2 | 3 |
OCS+ | Carbonyl sulfide cation | 1.100 | 1 | 2 |
FCO | Carbonyl fluoride | 1.151 | 2 | 3 |
ClCO | carbonyl monochloride | 1.135 | 2 | 3 |
HOCO | Hydrocarboxyl radical | 1.309 | 1 | 2 |
1.166 | 1 | 3 | ||
HCOO | formate neutral radical | 1.177 | 1 | 3 |
1.324 | 1 | 4 | ||
HCCO | ketenyl radical | 1.147 | 1 | 3 |
HFCO+ | formyl fluoride cation | 1.242 | 1 | 2 |
COHCl | Formyl chloride | 1.165 | 1 | 2 |
COHBr | Formyl bromide | 1.163 | 1 | 2 |
CH3OO | methylperoxy radical | 1.416 | 1 | 2 |
CH3OO+ | methylperoxy cation | 1.553 | 1 | 2 |
CH3CO | Acetyl radical | 1.164 | 2 | 3 |
CH2CHO | Vinyloxy radical | 1.195 | 1 | 4 |
CH2OOH | CH2OOH radical | 1.360 | 1 | 2 |
CH3OCl | methyl hypochlorite | 1.411 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.225 | 1 | 3 |
C2H4O+ | ethylene oxide cation | 1.498 | 1 | 2 |
1.498 | 1 | 3 | ||
CH3CH2O | Ethoxy radical | 1.388 | 2 | 3 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.365 | 1 | 3 |
CH2CH2OH | 2-hydroxy ethyl radical | 1.405 | 1 | 2 |
CH3OCH2 | methoxymethyl radical | 1.399 | 1 | 2 |
1.350 | 1 | 3 | ||
CF2O+ | Carbonic difluoride cation | 1.258 | 1 | 2 |
COFCl | Carbonic chloride fluoride | 1.158 | 1 | 2 |
COBr2 | Carbonic dibromide | 1.155 | 1 | 2 |
C2H2O2 | Ethanedial | 1.185 | 1 | 5 |
1.185 | 2 | 6 | ||
CH2ClCHO | chloroacetaldehyde | 1.184 | 2 | 4 |
CH3COCH2 | Acetonyl radical | 1.198 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.425 | 2 | 3 |
CH3COCH3- | acetone anion | 1.287 | 1 | 2 |
CHCl2CHO | dichloroacetaldehyde | 1.181 | 2 | 6 |
CF3CHO | trifluoroacetaldehyde | 1.178 | 2 | 3 |
CCl3CHO | trichloroacetaldehyde | 1.174 | 2 | 3 |
C6H5O | phenoxy radical | 1.208 | 1 | 7 |
C6H12O2 | Hexanoic acid | 1.332 | 6 | 7 |
1.188 | 6 | 8 | ||
C6H12O2 | Methyl pivalate | 1.328 | 3 | 6 |
1.190 | 3 | 7 | ||
1.416 | 6 | 8 |