Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CID/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 |
---|---|
1.291 | 0.179 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO+ | carbon monoxide cation | 1.087 |
Highest value | H2COO+ | dioxymethyl cation | 2.210 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.177 | 1 | 2 |
CO | Carbon monoxide | 1.118 | 1 | 2 |
CO+ | carbon monoxide cation | 1.087 | 1 | 2 |
HCO- | formyl anion | 1.228 | 1 | 3 |
HCO | Formyl radical | 1.163 | 1 | 3 |
HCO+ | Formyl cation | 1.094 | 1 | 3 |
H2CO- | formaldehyde anion | 1.276 | 1 | 2 |
H2CO | Formaldehyde | 1.192 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.194 | 1 | 2 |
CH3O- | methoxy anion | 1.333 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.234 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.408 | 1 | 2 |
CO2 | Carbon dioxide | 1.147 | 1 | 2 |
1.147 | 1 | 3 | ||
NCO | isocyanato radical | 1.150 | 2 | 3 |
OCS | Carbonyl sulfide | 1.139 | 1 | 2 |
OCSe | Carbonyl selenide | 1.135 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.323 | 1 | 2 |
1.162 | 1 | 3 | ||
HCCO | ketenyl radical | 1.150 | 1 | 3 |
HCOOH | Formic acid | 1.326 | 1 | 2 |
1.185 | 1 | 3 | ||
C2H2O | Oxirene | 1.469 | 1 | 2 |
1.469 | 1 | 3 | ||
CH2CO | Ketene | 1.147 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.203 | 2 | 5 |
1.221 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.210 | 2 | 5 |
1.233 | 1 | 2 | ||
HOCHNH | hydroxymethylimine | 1.338 | 1 | 2 |
BH3CO | Borane carbonyl | 1.113 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.213 | 2 | 3 |
CH2FOH | fluoromethanol | 1.364 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.192 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.203 | 1 | 3 |
C2H4O | Ethylene oxide | 1.407 | 1 | 2 |
1.407 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.472 | 1 | 2 |
1.472 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.271 | 1 | 2 |
NH2CH2OH | aminomethanol | 1.407 | 2 | 3 |
CF2O | Carbonic difluoride | 1.158 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.257 | 1 | 2 |
C2H2O2 | Ethanedial | 1.187 | 1 | 5 |
1.187 | 2 | 6 | ||
C3H2O | Propadienal | 1.150 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.391 | 1 | 3 |
CH3NCO | methylisocyante | 1.158 | 3 | 4 |
CH2CHCHO | Acrolein | 1.193 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.337 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.396 | 1 | 3 |
CH3CH2CHO | Propanal | 1.191 | 3 | 4 |
C3H6O | Acetone enol | 1.353 | 2 | 4 |
C3H7OH | 1-Propanol | 1.407 | 3 | 4 |
C3O2 | Carbon suboxide | 1.140 | 2 | 4 |
1.140 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.170 | 2 | 4 |
1.170 | 3 | 5 | ||
1.350 | 1 | 2 | ||
1.350 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.179 | 2 | 6 |
C3H3NO | Isoxazole | 1.322 | 3 | 5 |
CH3COCCH | 3-butyn-2-one | 1.192 | 2 | 3 |
HCOOC2H5 | Ethyl formate | 1.424 | 2 | 3 |
1.185 | 4 | 5 | ||
1.315 | 3 | 4 | ||
C4H10O | Methyl propyl ether | 1.390 | 1 | 2 |
1.394 | 2 | 3 | ||
C3H2O3 | vinylene carbonate | 1.170 | 1 | 2 |
1.341 | 1 | 3 | ||
1.341 | 1 | 4 | ||
1.365 | 3 | 5 | ||
1.365 | 4 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.336 | 1 | 5 |
1.180 | 1 | 6 | ||
1.417 | 4 | 5 | ||
C3H6O3 | 1,3,5-Trioxane | 1.385 | 1 | 4 |
1.385 | 1 | 5 | ||
1.385 | 2 | 4 | ||
1.385 | 2 | 6 | ||
1.385 | 3 | 5 | ||
1.385 | 3 | 6 | ||
C5H6O | Pentadienal | 1.192 | 1 | 2 |
C5H10O | 3-Pentanone | 1.193 | 1 | 2 |