Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/aug-cc-pVQZ
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.211 | 0.086 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.112 |
Highest value | C6H12O2 | Methyl pivalate | 1.441 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.170 | 1 | 2 |
CO | Carbon monoxide | 1.135 | 1 | 2 |
CO+ | carbon monoxide cation | 1.121 | 1 | 2 |
HCO- | formyl anion | 1.226 | 1 | 3 |
HCO+ | Formyl cation | 1.112 | 1 | 3 |
H2CO | Formaldehyde | 1.208 | 1 | 2 |
CO2 | Carbon dioxide | 1.171 | 1 | 2 |
1.171 | 1 | 3 | ||
CO2+ | Carbon dioxide cation | 1.182 | 1 | 2 |
1.182 | 1 | 3 | ||
OCS+ | Carbonyl sulfide cation | 1.144 | 1 | 2 |
HOCO+ | Hydrocarboxyl cation | 1.227 | 1 | 2 |
1.134 | 1 | 3 | ||
HCOO | formate neutral radical | 1.261 | 1 | 3 |
1.261 | 1 | 4 | ||
CH3CO+ | acetyl cation | 1.125 | 2 | 3 |
C6H12O2 | Hexanoic acid | 1.367 | 6 | 7 |
1.213 | 6 | 8 | ||
C6H12O2 | Methyl pivalate | 1.362 | 3 | 6 |
1.215 | 3 | 7 | ||
1.441 | 6 | 8 |