Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD=FULL/aug-cc-pVQZ
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 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.184 | 0.072 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.099 |
Highest value | CH3OH+ | Methyl alcohol cation | 1.377 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.147 | 1 | 2 |
CO | Carbon monoxide | 1.122 | 1 | 2 |
CO+ | carbon monoxide cation | 1.106 | 1 | 2 |
HCO- | formyl anion | 1.231 | 1 | 3 |
HCO | Formyl radical | 1.169 | 1 | 3 |
HCO+ | Formyl cation | 1.099 | 1 | 3 |
COH+ | Carbon Monoxide, protonated | 1.149 | 1 | 2 |
H2CO | Formaldehyde | 1.198 | 1 | 2 |
HOCH | hydroxycarbene | 1.303 | 1 | 2 |
CH3O- | methoxy anion | 1.338 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.377 | 1 | 2 |
CO2 | Carbon dioxide | 1.153 | 1 | 2 |
1.153 | 1 | 3 | ||
CO2+ | Carbon dioxide cation | 1.168 | 1 | 2 |
1.168 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.151 | 2 | 3 |
NCO | isocyanato radical | 1.168 | 2 | 3 |
OCS | Carbonyl sulfide | 1.146 | 1 | 2 |
OCSe | Carbonyl selenide | 1.143 | 1 | 2 |
FCO | Carbonyl fluoride | 1.161 | 2 | 3 |
FCO+ | Carbonyl fluoride cation | 1.109 | 2 | 3 |
ClCO | carbonyl monochloride | 1.151 | 2 | 3 |
HCCO | ketenyl radical | 1.176 | 1 | 3 |
HCOOH | Formic acid | 1.334 | 1 | 2 |
1.192 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.165 | 1 | 2 |