Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/cc-pVQZ
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1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.316 | 0.186 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.109 |
Highest value | H2COO+ | dioxymethyl cation | 2.294 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.227 | 1 | 2 |
CO | Carbon monoxide | 1.133 | 1 | 2 |
CO+ | carbon monoxide cation | 1.120 | 1 | 2 |
HCO- | formyl anion | 1.218 | 1 | 3 |
HCO | Formyl radical | 1.180 | 1 | 3 |
HCO+ | Formyl cation | 1.109 | 1 | 3 |
H2CO- | formaldehyde anion | 1.299 | 1 | 2 |
H2CO | Formaldehyde | 1.204 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.191 | 1 | 2 |
CH3O- | methoxy anion | 1.316 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.251 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.365 | 1 | 2 |
CO2 | Carbon dioxide | 1.167 | 1 | 2 |
1.167 | 1 | 3 | ||
NCO | isocyanato radical | 1.183 | 2 | 3 |
OCS | Carbonyl sulfide | 1.164 | 1 | 2 |
OCSe | Carbonyl selenide | 1.162 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.352 | 1 | 2 |
1.184 | 1 | 3 | ||
HCCO | ketenyl radical | 1.177 | 1 | 3 |
HCOOH | Formic acid | 1.353 | 1 | 2 |
1.202 | 1 | 3 | ||
C2H2O | Oxirene | 1.503 | 1 | 2 |
1.503 | 1 | 3 | ||
CH2CO | Ketene | 1.166 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.258 | 2 | 5 |
1.272 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.294 | 2 | 5 |
1.268 | 1 | 2 | ||
HOCHNH | hydroxymethylimine | 1.361 | 1 | 2 |
BH3CO | Borane carbonyl | 1.138 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.228 | 2 | 3 |
CH2FOH | fluoromethanol | 1.383 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.208 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.197 | 1 | 3 |
C2H4O | Ethylene oxide | 1.433 | 1 | 2 |
1.433 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.460 | 1 | 2 |
1.460 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.289 | 1 | 2 |
CH3CH2OH | Ethanol | 1.433 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.415 | 1 | 2 |
1.415 | 1 | 3 | ||
C3O | Tricarbon monoxide | 1.157 | 3 | 4 |
CF2O | Carbonic difluoride | 1.177 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.265 | 1 | 2 |
C2H2O2 | Ethanedial | 1.207 | 1 | 5 |
1.207 | 2 | 6 | ||
C3H2O | Propadienal | 1.173 | 3 | 4 |
CH3NCO | methylisocyante | 1.178 | 3 | 4 |
CH2CHCHO | Acrolein | 1.214 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.423 | 1 | 3 |
CH3CH2CHO | Propanal | 1.209 | 3 | 4 |
C3H7OH | 1-Propanol | 1.434 | 3 | 4 |
C3O2 | Carbon suboxide | 1.167 | 2 | 4 |
1.167 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.349 | 3 | 5 |
C4H4O | Furan | 1.370 | 1 | 2 |
1.370 | 1 | 3 | ||
C3H2O3 | vinylene carbonate | 1.190 | 1 | 2 |
1.382 | 1 | 3 | ||
1.382 | 1 | 4 | ||
1.386 | 3 | 5 | ||
1.386 | 4 | 6 | ||
C2H4O4 | Formic acid dimer | 1.225 | 1 | 3 |
1.313 | 1 | 5 | ||
1.225 | 2 | 4 | ||
1.313 | 2 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.373 | 1 | 5 |
1.200 | 1 | 6 | ||
1.449 | 4 | 5 | ||
C3H6O3 | 1,3,5-Trioxane | 1.416 | 1 | 4 |
1.416 | 1 | 5 | ||
1.416 | 2 | 4 | ||
1.416 | 2 | 6 | ||
1.416 | 3 | 5 | ||
1.416 | 3 | 6 | ||
C4H8O2 | Ethyl acetate | 1.358 | 2 | 3 |
1.210 | 2 | 4 | ||
1.453 | 3 | 5 | ||
C5H4O2 | furfural | 1.219 | 6 | 7 |
1.355 | 1 | 2 | ||
1.383 | 1 | 4 |