Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/TZVP
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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 |
---|---|
1.250 | 0.087 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.120 |
Highest value | CH2CH2OH | 2-hydroxy ethyl radical | 1.441 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.228 | 1 | 2 |
CO+ | carbon monoxide cation | 1.130 | 1 | 2 |
HCO- | formyl anion | 1.247 | 1 | 3 |
HCO | Formyl radical | 1.184 | 1 | 3 |
HCO+ | Formyl cation | 1.120 | 1 | 3 |
H2CO- | formaldehyde anion | 1.304 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.198 | 1 | 2 |
CH3O+ | Methoxy cation | 1.305 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.367 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.413 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.401 | 1 | 2 |
CCO | Dicarbon monoxide | 1.167 | 2 | 3 |
NCO | isocyanato radical | 1.179 | 2 | 3 |
FCO | Carbonyl fluoride | 1.173 | 2 | 3 |
ClCO | carbonyl monochloride | 1.154 | 2 | 3 |
HCOO | formate neutral radical | 1.203 | 1 | 3 |
1.333 | 1 | 4 | ||
HCCO | ketenyl radical | 1.179 | 1 | 3 |
HFCO+ | formyl fluoride cation | 1.247 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.205 | 1 | 3 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.376 | 1 | 3 |
CH2CH2OH | 2-hydroxy ethyl radical | 1.441 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.271 | 1 | 2 |
C2H2O2 | Ethanedial | 1.215 | 1 | 5 |
1.215 | 2 | 6 | ||
CH3COCH2 | Acetonyl radical | 1.235 | 1 | 2 |
CH3COCH3- | acetone anion | 1.297 | 1 | 2 |
C6H5CHO | benzaldehyde | 1.218 | 7 | 8 |