Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/6-311+G(3df,2p)
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1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.305 | 0.170 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.099 |
Highest value | H2COO+ | dioxymethyl cation | 2.244 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.178 | 1 | 2 |
CO | Carbon monoxide | 1.123 | 1 | 2 |
CO+ | carbon monoxide cation | 1.106 | 1 | 2 |
HCO- | formyl anion | 1.225 | 1 | 3 |
HCO | Formyl radical | 1.168 | 1 | 3 |
HCO+ | Formyl cation | 1.099 | 1 | 3 |
H2CO- | formaldehyde anion | 1.273 | 1 | 2 |
H2CO | Formaldehyde | 1.195 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.184 | 1 | 2 |
CH3O- | methoxy anion | 1.324 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.239 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.347 | 1 | 2 |
CO2 | Carbon dioxide | 1.156 | 1 | 2 |
1.156 | 1 | 3 | ||
NCO | isocyanato radical | 1.170 | 2 | 3 |
OCS | Carbonyl sulfide | 1.152 | 1 | 2 |
OCSe | Carbonyl selenide | 1.149 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.329 | 1 | 2 |
1.173 | 1 | 3 | ||
HCCO | ketenyl radical | 1.166 | 1 | 3 |
HCOOH | Formic acid | 1.334 | 1 | 2 |
1.194 | 1 | 3 | ||
C2H2O | Oxirene | 1.478 | 1 | 2 |
1.478 | 1 | 3 | ||
CH2CO | Ketene | 1.156 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.221 | 2 | 5 |
1.249 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.244 | 2 | 5 |
1.247 | 1 | 2 | ||
HOCHNH | hydroxymethylimine | 1.344 | 1 | 2 |
BH3CO | Borane carbonyl | 1.127 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.218 | 2 | 3 |
CH2FOH | fluoromethanol | 1.369 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.199 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.194 | 1 | 3 |
C2H4O | Ethylene oxide | 1.414 | 1 | 2 |
1.414 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.446 | 1 | 2 |
1.446 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.277 | 1 | 2 |
NH2CH2OH | aminomethanol | 1.418 | 2 | 3 |
CH3CH2OH | Ethanol | 1.415 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.398 | 1 | 2 |
1.398 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.168 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.261 | 1 | 2 |
C2H2O2 | Ethanedial | 1.197 | 1 | 5 |
1.197 | 2 | 6 | ||
C3H2O | Propadienal | 1.163 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.400 | 1 | 3 |
CH3NCO | methylisocyante | 1.168 | 3 | 4 |
CH2CHCHO | Acrolein | 1.203 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.345 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.405 | 1 | 3 |
CH3COCH3 | Acetone | 1.205 | 1 | 2 |
CH3CH2CHO | Propanal | 1.200 | 3 | 4 |
C3H6O | Acetone enol | 1.358 | 2 | 4 |
C3H7OH | 1-Propanol | 1.415 | 3 | 4 |
C3O2 | Carbon suboxide | 1.155 | 2 | 4 |
1.155 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.181 | 2 | 4 |
1.181 | 3 | 5 | ||
1.364 | 1 | 2 | ||
1.364 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.189 | 2 | 6 |
C3H3NO | Isoxazole | 1.331 | 3 | 5 |
C4H4O | Furan | 1.350 | 1 | 2 |
1.350 | 1 | 3 | ||
CH3COCCH | 3-butyn-2-one | 1.206 | 2 | 3 |
HCOOC2H5 | Ethyl formate | 1.196 | 4 | 5 |
1.436 | 2 | 3 | ||
1.327 | 3 | 4 | ||
C4H10O | Methyl propyl ether | 1.397 | 1 | 2 |
1.402 | 2 | 3 | ||
C3H2O3 | vinylene carbonate | 1.182 | 1 | 2 |
1.359 | 1 | 3 | ||
1.359 | 1 | 4 | ||
1.371 | 3 | 5 | ||
1.371 | 4 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.352 | 1 | 5 |
1.428 | 4 | 5 | ||
1.192 | 1 | 6 | ||
C3H6O3 | 1,3,5-Trioxane | 1.398 | 1 | 4 |
1.398 | 2 | 4 | ||
1.398 | 1 | 5 | ||
1.398 | 3 | 5 | ||
1.398 | 3 | 6 | ||
1.398 | 2 | 6 | ||
C5H6O | Pentadienal | 1.206 | 1 | 2 |
C4H8O2 | Ethyl acetate | 1.339 | 2 | 3 |
1.201 | 2 | 4 | ||
1.432 | 3 | 5 | ||
C5H10O | 3-Pentanone | 1.206 | 1 | 2 |
C5H4O2 | furfural | 1.206 | 6 | 7 |
1.338 | 1 | 2 | ||
1.360 | 1 | 4 | ||
C6H12O | Oxepane | 1.407 | 1 | 2 |
1.409 | 1 | 7 | ||
C6H5CHO | benzaldehyde | 1.204 | 7 | 8 |