Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/daug-cc-pVDZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.237 | 0.138 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.084 |
Highest value | C2H4O+ | ethylene oxide cation | 1.505 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.110 | 1 | 2 |
CO+ | carbon monoxide cation | 1.084 | 1 | 2 |
HCO | Formyl radical | 1.156 | 1 | 3 |
HCO+ | Formyl cation | 1.084 | 1 | 3 |
H2CO- | formaldehyde anion | 1.187 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.212 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.482 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.318 | 1 | 2 |
1.159 | 1 | 3 | ||
HCCO | ketenyl radical | 1.138 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.224 | 1 | 3 |
C2H4O+ | ethylene oxide cation | 1.505 | 1 | 2 |
1.505 | 1 | 3 | ||
CF2O+ | Carbonic difluoride cation | 1.258 | 1 | 2 |
C2H2O2 | Ethanedial | 1.184 | 1 | 5 |
1.184 | 2 | 6 |