Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/6-311+G(3df,2p)
40 | ||||||||||||||||||||||||||||||||||||||||
35 | ||||||||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.308 | 0.171 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.101 |
Highest value | H2COO+ | dioxymethyl cation | 2.255 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.179 | 1 | 2 |
CO | Carbon monoxide | 1.124 | 1 | 2 |
CO+ | carbon monoxide cation | 1.107 | 1 | 2 |
HCO- | formyl anion | 1.227 | 1 | 3 |
HCO | Formyl radical | 1.170 | 1 | 3 |
HCO+ | Formyl cation | 1.101 | 1 | 3 |
H2CO- | formaldehyde anion | 1.274 | 1 | 2 |
H2CO | Formaldehyde | 1.197 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.184 | 1 | 2 |
CH3O- | methoxy anion | 1.326 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.241 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.350 | 1 | 2 |
CO2 | Carbon dioxide | 1.158 | 1 | 2 |
1.158 | 1 | 3 | ||
NCO | isocyanato radical | 1.172 | 2 | 3 |
OCS | Carbonyl sulfide | 1.154 | 1 | 2 |
OCSe | Carbonyl selenide | 1.151 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.333 | 1 | 2 |
1.175 | 1 | 3 | ||
HCCO | ketenyl radical | 1.168 | 1 | 3 |
HCOOH | Formic acid | 1.338 | 1 | 2 |
1.195 | 1 | 3 | ||
C2H2O | Oxirene | 1.484 | 1 | 2 |
1.484 | 1 | 3 | ||
CH2CO | Ketene | 1.157 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.230 | 2 | 5 |
1.252 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.255 | 2 | 5 |
1.250 | 1 | 2 | ||
HOCHNH | hydroxymethylimine | 1.347 | 1 | 2 |
BH3CO | Borane carbonyl | 1.128 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.220 | 2 | 3 |
CH2FOH | fluoromethanol | 1.372 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.201 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.194 | 1 | 3 |
C2H4O | Ethylene oxide | 1.419 | 1 | 2 |
1.419 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.449 | 1 | 2 |
1.449 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.280 | 1 | 2 |
NH2CH2OH | aminomethanol | 1.423 | 2 | 3 |
CH3CH2OH | Ethanol | 1.420 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.403 | 1 | 2 |
1.403 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.170 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.262 | 1 | 2 |
C2H2O2 | Ethanedial | 1.199 | 1 | 5 |
1.199 | 2 | 6 | ||
C3H2O | Propadienal | 1.165 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.404 | 1 | 3 |
CH3NCO | methylisocyante | 1.170 | 3 | 4 |
CH2CHCHO | Acrolein | 1.206 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.348 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.409 | 1 | 3 |
CH3COCH3 | Acetone | 1.207 | 1 | 2 |
CH3CH2CHO | Propanal | 1.202 | 3 | 4 |
C3H6O | Acetone enol | 1.362 | 2 | 4 |
C3H7OH | 1-Propanol | 1.420 | 3 | 4 |
C3O2 | Carbon suboxide | 1.157 | 2 | 4 |
1.157 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.183 | 2 | 4 |
1.183 | 3 | 5 | ||
1.369 | 1 | 2 | ||
1.369 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.191 | 2 | 6 |
C3H3NO | Isoxazole | 1.334 | 3 | 5 |
C4H4O | Furan | 1.354 | 1 | 2 |
1.354 | 1 | 3 | ||
CH3COCCH | 3-butyn-2-one | 1.208 | 2 | 3 |
HCOOC2H5 | Ethyl formate | 1.198 | 4 | 5 |
1.442 | 2 | 3 | ||
1.331 | 3 | 4 | ||
C4H10O | Methyl propyl ether | 1.402 | 1 | 2 |
1.408 | 2 | 3 | ||
C3H2O3 | vinylene carbonate | 1.184 | 1 | 2 |
1.364 | 1 | 3 | ||
1.364 | 1 | 4 | ||
1.374 | 3 | 5 | ||
1.374 | 4 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.355 | 1 | 5 |
1.194 | 1 | 6 | ||
1.433 | 4 | 5 | ||
C3H6O3 | 1,3,5-Trioxane | 1.402 | 1 | 4 |
1.402 | 1 | 5 | ||
1.402 | 2 | 4 | ||
1.402 | 2 | 6 | ||
1.402 | 3 | 5 | ||
1.402 | 3 | 6 | ||
C5H6O | Pentadienal | 1.208 | 1 | 2 |
C4H8O2 | Ethyl acetate | 1.343 | 2 | 3 |
1.203 | 2 | 4 | ||
1.437 | 3 | 5 | ||
C5H10O | 3-Pentanone | 1.207 | 1 | 2 |
C5H4O2 | furfural | 1.209 | 6 | 7 |
1.341 | 1 | 2 | ||
1.365 | 1 | 4 | ||
C6H12O | Oxepane | 1.411 | 1 | 2 |
1.413 | 1 | 7 | ||
C6H5CHO | benzaldehyde | 1.206 | 7 | 8 |