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/aug-cc-pVQZ
14 | |||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.212 | 0.103 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.101 |
Highest value | C2H2O | Oxirene | 1.485 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.150 | 1 | 2 |
CO | Carbon monoxide | 1.125 | 1 | 2 |
CO+ | carbon monoxide cation | 1.109 | 1 | 2 |
HCO- | formyl anion | 1.234 | 1 | 3 |
HCO | Formyl radical | 1.171 | 1 | 3 |
HCO+ | Formyl cation | 1.101 | 1 | 3 |
COH+ | Carbon Monoxide, protonated | 1.151 | 1 | 2 |
H2CO- | formaldehyde anion | 1.276 | 1 | 2 |
H2CO | Formaldehyde | 1.201 | 1 | 2 |
HOCH | hydroxycarbene | 1.307 | 1 | 2 |
CH3O- | methoxy anion | 1.342 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.242 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.382 | 1 | 2 |
CO2 | Carbon dioxide | 1.156 | 1 | 2 |
1.156 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.153 | 2 | 3 |
NCO | isocyanato radical | 1.171 | 2 | 3 |
OCS | Carbonyl sulfide | 1.149 | 1 | 2 |
OCSe | Carbonyl selenide | 1.145 | 1 | 2 |
FCO | Carbonyl fluoride | 1.163 | 2 | 3 |
FCO+ | Carbonyl fluoride cation | 1.111 | 2 | 3 |
ClCO | carbonyl monochloride | 1.153 | 2 | 3 |
HCCO | ketenyl radical | 1.179 | 1 | 3 |
HCOOH | Formic acid | 1.338 | 1 | 2 |
1.194 | 1 | 3 | ||
C2H2O | Oxirene | 1.485 | 1 | 2 |
1.485 | 1 | 3 | ||
CH2CO | Ketene | 1.156 | 2 | 3 |
CF2O | Carbonic difluoride | 1.167 | 1 | 2 |