Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
QCISD(T)=FULL/cc-pCVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.13 | 1.14 | 1.15 | 1.16 | 1.17 | 1.18 | 1.19 | 1.20 | 1.21 | 1.22 | 1.23 | 1.24 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.173 | 0.036 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BH3CO | Borane carbonyl | 1.131 |
Highest value | CO- | carbon monoxide anion | 1.230 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.230 | 1 | 2 |
CO | Carbon monoxide | 1.134 | 1 | 2 |
H2CO | Formaldehyde | 1.208 | 1 | 2 |
CCO | Dicarbon monoxide | 1.163 | 2 | 3 |
BH3CO | Borane carbonyl | 1.131 | 2 | 3 |
CF2O | Carbonic difluoride | 1.174 | 1 | 2 |