Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/6-311+G(3df,2p)
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50 | ||||||||||||||||||||||||||||||||||||||||
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20 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.363 | 0.290 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C3H7OH | 1-Propanol | 1.100 |
Highest value | C3H6O2 | 1,3-Dioxolane | 3.075 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.190 | 1 | 2 |
CO | Carbon monoxide | 1.136 | 1 | 2 |
CO+ | carbon monoxide cation | 1.122 | 1 | 2 |
HCO- | formyl anion | 1.235 | 1 | 3 |
HCO | Formyl radical | 1.182 | 1 | 3 |
HCO+ | Formyl cation | 1.113 | 1 | 3 |
COH | Hydroxymethylidyne | 1.271 | 1 | 2 |
H2CO- | formaldehyde anion | 1.280 | 1 | 2 |
H2CO | Formaldehyde | 1.208 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.188 | 1 | 2 |
CH3O- | methoxy anion | 1.332 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.369 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.253 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.356 | 1 | 2 |
CO2 | Carbon dioxide | 1.171 | 1 | 2 |
1.171 | 1 | 3 | ||
NCO | isocyanato radical | 1.187 | 2 | 3 |
OCS | Carbonyl sulfide | 1.168 | 1 | 2 |
OCSe | Carbonyl selenide | 1.166 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.347 | 1 | 2 |
1.187 | 1 | 3 | ||
HCCO | ketenyl radical | 1.181 | 1 | 3 |
HCOOH | Formic acid | 1.352 | 1 | 2 |
1.207 | 1 | 3 | ||
C2H2O | Oxirene | 1.503 | 1 | 2 |
1.503 | 1 | 3 | ||
CH2CO | Ketene | 1.170 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.258 | 2 | 5 |
1.274 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.299 | 2 | 5 |
1.269 | 1 | 2 | ||
CHONH2 | formamide | 1.219 | 1 | 2 |
CH3CO | Acetyl radical | 1.189 | 2 | 3 |
HOCHNH | hydroxymethylimine | 1.360 | 1 | 2 |
BH3CO | Borane carbonyl | 1.143 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.231 | 2 | 3 |
CH2FOH | fluoromethanol | 1.382 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.213 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.198 | 1 | 3 |
C2H4O | Ethylene oxide | 1.435 | 1 | 2 |
1.435 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.448 | 1 | 2 |
1.448 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.291 | 1 | 2 |
H2COCH2+ | Methyl, (methyleneoxoniumyl)- | 1.314 | 1 | 2 |
1.314 | 1 | 3 | ||
NH2CH2OH | aminomethanol | 1.440 | 2 | 3 |
C2H4OH+ | ethylene oxide, protonated | 1.531 | 1 | 3 |
1.531 | 1 | 4 | ||
CH3CH2OH | Ethanol | 1.433 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.415 | 1 | 2 |
1.415 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.181 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.264 | 1 | 2 |
CCl2O | Phosgene | 1.184 | 1 | 2 |
C2H2O2 | Ethanedial | 1.211 | 1 | 5 |
1.211 | 2 | 6 | ||
C3H2O | Propadienal | 1.178 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.420 | 1 | 3 |
CH3NCO | methylisocyante | 1.182 | 3 | 4 |
CH3ONO | Methyl nitrite | 1.436 | 1 | 2 |
NH2CONH2 | Urea | 1.224 | 1 | 2 |
CH3COOH | Acetic acid | 1.213 | 2 | 3 |
1.365 | 2 | 7 | ||
CH2CHCHO | Acrolein | 1.218 | 1 | 4 |
CH3OCHO | methyl formate | 1.446 | 1 | 2 |
1.209 | 3 | 4 | ||
1.348 | 2 | 3 | ||
C3H4O | Cyclopropanone | 1.204 | 1 | 2 |
CH3C(OH)=NH | Ethaninidic acid | 1.361 | 1 | 4 |
CH2C(OH)NH2 | 1-amino vinyl alchohol | 1.372 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.423 | 1 | 3 |
CH3COCH3 | Acetone | 1.219 | 1 | 2 |
CH3CH2CHO | Propanal | 1.213 | 3 | 4 |
C3H6O | Acetone enol | 1.374 | 2 | 4 |
CH3CHOHCH3 | Isopropyl alcohol | 1.439 | 1 | 4 |
C3H7OH | 1-Propanol | 1.100 | 3 | 4 |
C3O2 | Carbon suboxide | 1.171 | 2 | 4 |
1.171 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.194 | 2 | 4 |
1.194 | 3 | 5 | ||
1.387 | 1 | 2 | ||
1.387 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.202 | 2 | 6 |
C3H3NO | Isoxazole | 1.348 | 3 | 5 |
C4H4O | Furan | 1.367 | 1 | 2 |
1.367 | 1 | 3 | ||
CH3COCCH | 3-butyn-2-one | 1.222 | 2 | 3 |
HCOOC2H5 | Ethyl formate | 1.456 | 2 | 3 |
1.209 | 4 | 5 | ||
1.347 | 3 | 4 | ||
C3H6O2 | 1,3-Dioxolane | 2.441 | 1 | 4 |
2.857 | 1 | 5 | ||
3.075 | 2 | 4 | ||
2.207 | 3 | 5 | ||
CH3COCH2CH3 | 2-Butanone | 1.219 | 2 | 5 |
C4H10O | Ethanol, 1,1-dimethyl- | 1.447 | 1 | 15 |
C4H10O | Methyl propyl ether | 1.414 | 1 | 2 |
1.420 | 2 | 3 | ||
C3H2O3 | vinylene carbonate | 1.195 | 1 | 2 |
1.382 | 1 | 3 | ||
1.382 | 1 | 4 | ||
1.384 | 3 | 5 | ||
1.384 | 4 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.373 | 1 | 5 |
1.205 | 1 | 6 | ||
1.448 | 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 | ||
C5H6O | 2H-Pyran | 1.356 | 1 | 2 |
1.455 | 1 | 6 | ||
C5H6O | Pentadienal | 1.222 | 1 | 2 |
C4H8O2 | Ethyl acetate | 1.359 | 2 | 3 |
1.215 | 2 | 4 | ||
1.451 | 3 | 5 | ||
C5H10O | 3-Pentanone | 1.220 | 1 | 2 |
C5H4O2 | furfural | 1.223 | 6 | 7 |
1.353 | 1 | 2 | ||
1.380 | 1 | 4 | ||
C6H12O | Oxepane | 1.425 | 1 | 2 |
1.428 | 1 | 7 | ||
C6H5CHO | benzaldehyde | 1.218 | 7 | 8 |