Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/6-311+G(3df,2p)
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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 |
---|---|
1.302 | 0.184 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.105 |
Highest value | H2COO+ | dioxymethyl cation | 2.241 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.192 | 1 | 2 |
CO | Carbon monoxide | 1.128 | 1 | 2 |
CO+ | carbon monoxide cation | 1.114 | 1 | 2 |
HCO- | formyl anion | 1.239 | 1 | 3 |
HCO | Formyl radical | 1.176 | 1 | 3 |
HCO+ | Formyl cation | 1.105 | 1 | 3 |
H2CO- | formaldehyde anion | 1.289 | 1 | 2 |
H2CO | Formaldehyde | 1.203 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.196 | 1 | 2 |
CH3O- | methoxy anion | 1.342 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.246 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.385 | 1 | 2 |
CO2 | Carbon dioxide | 1.159 | 1 | 2 |
1.159 | 1 | 3 | ||
NCO | isocyanato radical | 1.174 | 2 | 3 |
OCS | Carbonyl sulfide | 1.153 | 1 | 2 |
OCSe | Carbonyl selenide | 1.150 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.339 | 1 | 2 |
1.176 | 1 | 3 | ||
HCCO | ketenyl radical | 1.168 | 1 | 3 |
HCOOH | Formic acid | 1.339 | 1 | 2 |
1.197 | 1 | 3 | ||
C2H2O | Oxirene | 1.488 | 1 | 2 |
1.488 | 1 | 3 | ||
CH2CO | Ketene | 1.160 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.231 | 2 | 5 |
1.261 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.241 | 2 | 5 |
1.253 | 1 | 2 | ||
HOCHNH | hydroxymethylimine | 1.350 | 1 | 2 |
BH3CO | Borane carbonyl | 1.126 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.225 | 2 | 3 |
CH2FOH | fluoromethanol | 1.375 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.206 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.202 | 1 | 3 |
C2H4O | Ethylene oxide | 1.424 | 1 | 2 |
1.424 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.475 | 1 | 2 |
1.475 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.283 | 1 | 2 |
NH2CH2OH | aminomethanol | 1.421 | 2 | 3 |
CF2O | Carbonic difluoride | 1.170 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.265 | 1 | 2 |
C2H2O2 | Ethanedial | 1.203 | 1 | 5 |
1.203 | 2 | 6 | ||
C3H2O | Propadienal | 1.164 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.405 | 1 | 3 |
CH3NCO | methylisocyante | 1.171 | 3 | 4 |
CH2CHCHO | Acrolein | 1.208 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.350 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.411 | 1 | 3 |
CH3CH2CHO | Propanal | 1.206 | 3 | 4 |
C3H6O | Acetone enol | 1.367 | 2 | 4 |
C3H7OH | 1-Propanol | 1.422 | 3 | 4 |
C3O2 | Carbon suboxide | 1.157 | 2 | 4 |
1.157 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.185 | 2 | 4 |
1.185 | 3 | 5 | ||
1.368 | 1 | 2 | ||
1.368 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.195 | 2 | 6 |
C3H3NO | Isoxazole | 1.339 | 3 | 5 |
CH3COCCH | 3-butyn-2-one | 1.208 | 2 | 3 |
HCOOC2H5 | Ethyl formate | 1.199 | 4 | 5 |
1.440 | 2 | 3 | ||
1.333 | 3 | 4 | ||
C4H10O | Methyl propyl ether | 1.405 | 1 | 2 |
1.409 | 2 | 3 | ||
C3H2O3 | vinylene carbonate | 1.184 | 1 | 2 |
1.361 | 1 | 3 | ||
1.361 | 1 | 4 | ||
1.380 | 3 | 5 | ||
1.380 | 4 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.356 | 1 | 5 |
1.194 | 1 | 6 | ||
1.435 | 4 | 5 | ||
C5H6O | Pentadienal | 1.209 | 1 | 2 |
C5H10O | 3-Pentanone | 1.211 | 1 | 2 |
C6H12O | Oxepane | 1.413 | 1 | 2 |
1.416 | 1 | 7 |