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/aug-cc-pVQZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.13 | 1.13 | 1.14 | 1.14 | 1.15 | 1.15 | 1.16 | 1.16 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.145 | 0.013 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO | Carbon monoxide | 1.127 |
Highest value | CO- | carbon monoxide anion | 1.155 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.155 | 1 | 2 |
CO | Carbon monoxide | 1.127 | 1 | 2 |
COH+ | Carbon Monoxide, protonated | 1.153 | 1 | 2 |