Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/cc-pCVTZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.10 | 1.11 | 1.12 | 1.13 | 1.14 | 1.15 | 1.16 | 1.17 | 1.18 | 1.19 | 1.20 | 1.21 | 1.22 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.159 | 0.034 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO+ | carbon monoxide cation | 1.109 |
Highest value | CO- | carbon monoxide anion | 1.222 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.222 | 1 | 2 |
CO | Carbon monoxide | 1.125 | 1 | 2 |
CO+ | carbon monoxide cation | 1.109 | 1 | 2 |
H2CO | Formaldehyde | 1.199 | 1 | 2 |
CO2 | Carbon dioxide | 1.160 | 1 | 2 |
1.160 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.161 | 2 | 3 |
BH3CO | Borane carbonyl | 1.129 | 2 | 3 |
CF2O | Carbonic difluoride | 1.171 | 1 | 2 |