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)=FULL/cc-pVQZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.10 | 1.12 | 1.14 | 1.16 | 1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.182 | 0.068 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FCO+ | Carbonyl fluoride cation | 1.114 |
Highest value | H2CO- | formaldehyde anion | 1.297 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.219 | 1 | 2 |
CO | Carbon monoxide | 1.127 | 1 | 2 |
COH+ | Carbon Monoxide, protonated | 1.153 | 1 | 2 |
H2CO- | formaldehyde anion | 1.297 | 1 | 2 |
FCO+ | Carbonyl fluoride cation | 1.114 | 2 | 3 |