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/cc-pVDZ
16 | ||||||||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.257 | 0.118 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.083 |
Highest value | CH3OO+ | methylperoxy cation | 1.557 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.211 | 1 | 2 |
CO+ | carbon monoxide cation | 1.084 | 1 | 2 |
HCO- | formyl anion | 1.211 | 1 | 3 |
HCO | Formyl radical | 1.156 | 1 | 3 |
HCO+ | Formyl cation | 1.083 | 1 | 3 |
H2CO- | formaldehyde anion | 1.279 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.209 | 1 | 2 |
CH3O | Methoxy radical | 1.384 | 1 | 2 |
CH3O+ | Methoxy cation | 1.427 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.358 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.320 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.469 | 1 | 2 |
CO2- | Carbon dioxide anion | 1.222 | 1 | 2 |
1.222 | 1 | 3 | ||
CO2+ | Carbon dioxide cation | 1.246 | 1 | 2 |
1.093 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.135 | 2 | 3 |
NCO | isocyanato radical | 1.139 | 2 | 3 |
OCS+ | Carbonyl sulfide cation | 1.096 | 1 | 2 |
FCO | Carbonyl fluoride | 1.148 | 2 | 3 |
ClCO | carbonyl monochloride | 1.131 | 2 | 3 |
HOCO | Hydrocarboxyl radical | 1.310 | 1 | 2 |
1.163 | 1 | 3 | ||
HCOO | formate neutral radical | 1.175 | 1 | 3 |
1.322 | 1 | 4 | ||
HCCO | ketenyl radical | 1.139 | 1 | 3 |
HFCO+ | formyl fluoride cation | 1.238 | 1 | 2 |
COHCl | Formyl chloride | 1.161 | 1 | 2 |
COHBr | Formyl bromide | 1.159 | 1 | 2 |
CH3OO | methylperoxy radical | 1.415 | 1 | 2 |
CH3OO+ | methylperoxy cation | 1.557 | 1 | 2 |
CH3CO | Acetyl radical | 1.162 | 2 | 3 |
CH2CHO | Vinyloxy radical | 1.192 | 1 | 4 |
CH2OOH | CH2OOH radical | 1.359 | 1 | 2 |
CH3OCl | methyl hypochlorite | 1.409 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.221 | 1 | 3 |
C2H4O+ | ethylene oxide cation | 1.496 | 1 | 2 |
1.496 | 1 | 3 | ||
CH3CH2O | Ethoxy radical | 1.385 | 2 | 3 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.366 | 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 | 1.254 | 1 | 2 |
COFCl | Carbonic chloride fluoride | 1.154 | 1 | 2 |
COBr2 | Carbonic dibromide | 1.152 | 1 | 2 |
C2H2O2 | Ethanedial | 1.183 | 1 | 5 |
1.183 | 2 | 6 | ||
CH2ClCHO | chloroacetaldehyde | 1.182 | 2 | 4 |
CH3COCH2 | Acetonyl radical | 1.196 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.424 | 2 | 3 |
CH3COCH3- | acetone anion | 1.284 | 1 | 2 |
CHCl2CHO | dichloroacetaldehyde | 1.179 | 2 | 6 |
CF3CHO | trifluoroacetaldehyde | 1.176 | 2 | 3 |
CCl3CHO | trichloroacetaldehyde | 1.172 | 2 | 3 |
C6H5O | phenoxy radical | 1.205 | 1 | 7 |
C6H12O2 | Hexanoic acid | 1.332 | 6 | 7 |
1.186 | 6 | 8 | ||
C6H12O2 | Methyl pivalate | 1.328 | 3 | 6 |
1.188 | 3 | 7 | ||
1.416 | 6 | 8 |