Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/aug-cc-pVQZ
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 |
---|---|
1.193 | 0.087 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.104 |
Highest value | C6H12O2 | Methyl pivalate | 1.414 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO | Carbon monoxide | 1.126 | 1 | 2 |
HCO- | formyl anion | 1.215 | 1 | 3 |
HCO+ | Formyl cation | 1.104 | 1 | 3 |
H2CO | Formaldehyde | 1.197 | 1 | 2 |
CO2 | Carbon dioxide | 1.161 | 1 | 2 |
1.161 | 1 | 3 | ||
OCS+ | Carbonyl sulfide cation | 1.137 | 1 | 2 |
HOCO+ | Hydrocarboxyl cation | 1.211 | 1 | 2 |
1.126 | 1 | 3 | ||
CH3CO+ | acetyl cation | 1.118 | 2 | 3 |
C6H12O2 | Methyl pivalate | 1.339 | 3 | 6 |
1.206 | 3 | 7 | ||
1.414 | 6 | 8 |