Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)/aug-cc-pVDZ
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0 | ||||||||||||||||||||||||||||||||||||||||
1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.305 | 0.288 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FCO+ | Carbonyl fluoride cation | 1.130 |
Highest value | H2COO+ | dioxymethyl cation | 2.269 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.203 | 1 | 2 |
CO | Carbon monoxide | 1.145 | 1 | 2 |
HCO- | formyl anion | 1.255 | 1 | 3 |
COH+ | Carbon Monoxide, protonated | 1.172 | 1 | 2 |
H2CO | Formaldehyde | 1.222 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.211 | 1 | 2 |
CH3O+ | Methoxy cation | 1.332 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.385 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.439 | 1 | 2 |
CO2 | Carbon dioxide | 1.176 | 1 | 2 |
1.176 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.174 | 2 | 3 |
NCO | isocyanato radical | 1.196 | 2 | 3 |
OCS | Carbonyl sulfide | 1.170 | 1 | 2 |
FCO | Carbonyl fluoride | 1.181 | 2 | 3 |
FCO+ | Carbonyl fluoride cation | 1.130 | 2 | 3 |
ClCO | carbonyl monochloride | 1.168 | 2 | 3 |
HFCO+ | formyl fluoride cation | 1.256 | 1 | 2 |
HCOOH | Formic acid | 1.361 | 1 | 2 |
1.213 | 1 | 3 | ||
H2COO | Dioxymethyl radical | 2.267 | 2 | 5 |
1.265 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.269 | 2 | 5 |
1.266 | 1 | 2 | ||
BH3CO | Borane carbonyl | 1.141 | 2 | 3 |
C3O | Tricarbon monoxide | 1.161 | 3 | 4 |