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)/cc-pVQZ
6 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.12 | 1.14 | 1.16 | 1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.187 | 0.044 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO | Carbon monoxide | 1.129 |
Highest value | H2CO- | formaldehyde anion | 1.300 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.222 | 1 | 2 |
CO | Carbon monoxide | 1.129 | 1 | 2 |
HCO- | formyl anion | 1.239 | 1 | 3 |
COH+ | Carbon Monoxide, protonated | 1.156 | 1 | 2 |
H2CO- | formaldehyde anion | 1.300 | 1 | 2 |
H2CO | Formaldehyde | 1.206 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.194 | 1 | 2 |
CO2 | Carbon dioxide | 1.161 | 1 | 2 |
1.161 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.160 | 2 | 3 |
NCO | isocyanato radical | 1.179 | 2 | 3 |
OCS | Carbonyl sulfide | 1.155 | 1 | 2 |
FCO | Carbonyl fluoride | 1.168 | 2 | 3 |