Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)=FULL/cc-pCVTZ
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.230 | 0.104 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BH3CO | Borane carbonyl | 1.130 |
Highest value | C2H4O | Ethylene oxide | 1.429 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.228 | 1 | 2 |
CO | Carbon monoxide | 1.133 | 1 | 2 |
H2CO | Formaldehyde | 1.207 | 1 | 2 |
CO2 | Carbon dioxide | 1.164 | 1 | 2 |
1.164 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.162 | 2 | 3 |
HCOOH | Formic acid | 1.345 | 1 | 2 |
1.200 | 1 | 3 | ||
BH3CO | Borane carbonyl | 1.130 | 2 | 3 |
C2H4O | Ethylene oxide | 1.429 | 1 | 2 |
1.429 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.173 | 1 | 2 |