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/6-311+G(3df,2p)
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 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.228 | 0.128 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.077 |
Highest value | C2H4O+ | ethylene oxide cation | 1.490 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.137 | 1 | 2 |
CO+ | carbon monoxide cation | 1.077 | 1 | 2 |
HCO- | formyl anion | 1.212 | 1 | 3 |
HCO | Formyl radical | 1.148 | 1 | 3 |
HCO+ | Formyl cation | 1.077 | 1 | 3 |
H2CO- | formaldehyde anion | 1.257 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.204 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.472 | 1 | 2 |
NCO | isocyanato radical | 1.132 | 2 | 3 |
HOCO | Hydrocarboxyl radical | 1.310 | 1 | 2 |
1.152 | 1 | 3 | ||
HCCO | ketenyl radical | 1.132 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.216 | 1 | 3 |
C2H4O+ | ethylene oxide cation | 1.490 | 1 | 2 |
1.490 | 1 | 3 | ||
CF2O+ | Carbonic difluoride cation | 1.253 | 1 | 2 |
C2H2O2 | Ethanedial | 1.176 | 1 | 5 |
1.176 | 2 | 6 |