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/aug-cc-pVDZ
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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 |
---|---|
1.322 | 0.169 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.118 |
Highest value | H2COO+ | dioxymethyl cation | 2.296 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.198 | 1 | 2 |
CO | Carbon monoxide | 1.143 | 1 | 2 |
CO+ | carbon monoxide cation | 1.130 | 1 | 2 |
HCO- | formyl anion | 1.234 | 1 | 3 |
HCO | Formyl radical | 1.190 | 1 | 3 |
HCO+ | Formyl cation | 1.118 | 1 | 3 |
H2CO- | formaldehyde anion | 1.257 | 1 | 2 |
H2CO | Formaldehyde | 1.213 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.199 | 1 | 2 |
CH3O- | methoxy anion | 1.337 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.259 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.370 | 1 | 2 |
CO2 | Carbon dioxide | 1.175 | 1 | 2 |
1.175 | 1 | 3 | ||
NCO | isocyanato radical | 1.192 | 2 | 3 |
OCS | Carbonyl sulfide | 1.173 | 1 | 2 |
OCSe | Carbonyl selenide | 1.172 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.358 | 1 | 2 |
1.194 | 1 | 3 | ||
HCCO | ketenyl radical | 1.185 | 1 | 3 |
HCOOH | Formic acid | 1.359 | 1 | 2 |
1.212 | 1 | 3 | ||
C2H2O | Oxirene | 1.514 | 1 | 2 |
1.514 | 1 | 3 | ||
CH2CO | Ketene | 1.176 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.264 | 2 | 5 |
1.279 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.296 | 2 | 5 |
1.276 | 1 | 2 | ||
HOCHNH | hydroxymethylimine | 1.367 | 1 | 2 |
BH3CO | Borane carbonyl | 1.148 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.237 | 2 | 3 |
CH2FOH | fluoromethanol | 1.388 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.218 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.207 | 1 | 3 |
C2H4O | Ethylene oxide | 1.444 | 1 | 2 |
1.444 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.470 | 1 | 2 |
1.470 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.297 | 1 | 2 |
NH2CH2OH | aminomethanol | 1.448 | 2 | 3 |
CH3CH2OH | Ethanol | 1.441 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.422 | 1 | 2 |
1.422 | 1 | 3 | ||
C3O | Tricarbon monoxide | 1.166 | 3 | 4 |
CF2O | Carbonic difluoride | 1.185 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.271 | 1 | 2 |
C2H2O2 | Ethanedial | 1.216 | 1 | 5 |
1.216 | 2 | 6 | ||
C3H2O | Propadienal | 1.181 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.426 | 1 | 3 |
CH3NCO | methylisocyante | 1.187 | 3 | 4 |
CH2CHCHO | Acrolein | 1.223 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.368 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.429 | 1 | 3 |
CH3COCH3 | Acetone | 1.224 | 1 | 2 |
CH3CH2CHO | Propanal | 1.218 | 3 | 4 |
C3H5OH | Cyclopropanol | 1.416 | 1 | 4 |
C3H6O | Acetone enol | 1.381 | 2 | 4 |
C3H7OH | 1-Propanol | 1.442 | 3 | 4 |
C3O2 | Carbon suboxide | 1.176 | 2 | 4 |
1.176 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.199 | 2 | 4 |
1.199 | 3 | 5 | ||
1.394 | 1 | 2 | ||
1.394 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.207 | 2 | 6 |
C3H3NO | Isoxazole | 1.355 | 3 | 5 |
C4H4O | Furan | 1.376 | 1 | 2 |
1.376 | 1 | 3 | ||
CH3COCCH | 3-butyn-2-one | 1.227 | 2 | 3 |
HCOOC2H5 | Ethyl formate | 1.214 | 4 | 5 |
1.466 | 2 | 3 | ||
1.352 | 3 | 4 | ||
C4H10O | Methyl propyl ether | 1.421 | 1 | 2 |
1.427 | 2 | 3 | ||
ClCOClCO | Oxalyl chloride | 1.193 | 1 | 3 |
1.193 | 2 | 4 | ||
C3H2O3 | vinylene carbonate | 1.199 | 1 | 2 |
1.387 | 1 | 3 | ||
1.387 | 1 | 4 | ||
1.391 | 3 | 5 | ||
1.391 | 4 | 6 | ||
C2H4O4 | Formic acid dimer | 1.234 | 1 | 3 |
1.319 | 1 | 5 | ||
1.234 | 2 | 4 | ||
1.319 | 2 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.379 | 1 | 5 |
1.210 | 1 | 6 | ||
1.456 | 4 | 5 | ||
C3H6O3 | 1,3,5-Trioxane | 1.422 | 1 | 4 |
1.422 | 1 | 5 | ||
1.422 | 2 | 4 | ||
1.422 | 2 | 6 | ||
1.422 | 3 | 5 | ||
1.422 | 3 | 6 | ||
C5H6O | Pentadienal | 1.227 | 1 | 2 |
C4H8O2 | Ethyl acetate | 1.364 | 2 | 3 |
1.219 | 2 | 4 | ||
1.460 | 3 | 5 | ||
C4H8O2 | Butanoic acid | 1.373 | 1 | 5 |
1.218 | 1 | 6 | ||
C5H10O | 3-Pentanone | 1.224 | 1 | 2 |
C5H4O2 | furfural | 1.228 | 6 | 7 |
1.361 | 1 | 2 | ||
1.389 | 1 | 4 | ||
C6H12O | Oxepane | 1.431 | 1 | 2 |
1.434 | 1 | 7 | ||
C6H5CHO | benzaldehyde | 1.224 | 7 | 8 |