Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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TPSSh/cc-pVQZ
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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 |
---|---|
1.312 | 0.179 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.104 |
Highest value | H2COO+ | dioxymethyl cation | 2.274 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.222 | 1 | 2 |
CO | Carbon monoxide | 1.128 | 1 | 2 |
CO+ | carbon monoxide cation | 1.113 | 1 | 2 |
HCO- | formyl anion | 1.230 | 1 | 3 |
HCO | Formyl radical | 1.175 | 1 | 3 |
HCO+ | Formyl cation | 1.104 | 1 | 3 |
COH+ | Carbon Monoxide, protonated | 1.157 | 1 | 2 |
H2CO- | formaldehyde anion | 1.298 | 1 | 2 |
H2CO | Formaldehyde | 1.202 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.191 | 1 | 2 |
CH3O- | methoxy anion | 1.322 | 1 | 2 |
CH3O+ | Methoxy cation | 1.302 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.247 | 1 | 2 |
CH3OH | Methyl alcohol | 1.422 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.369 | 1 | 2 |
CO2 | Carbon dioxide | 1.162 | 1 | 2 |
1.162 | 1 | 3 | ||
NCO | isocyanato radical | 1.177 | 2 | 3 |
OCS | Carbonyl sulfide | 1.158 | 1 | 2 |
OCSe | Carbonyl selenide | 1.156 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.344 | 1 | 2 |
1.180 | 1 | 3 | ||
HCCO | ketenyl radical | 1.172 | 1 | 3 |
HCOOH | Formic acid | 1.347 | 1 | 2 |
1.200 | 1 | 3 | ||
C2H2O | Oxirene | 1.498 | 1 | 2 |
1.498 | 1 | 3 | ||
CH2CO | Ketene | 1.162 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.249 | 2 | 5 |
1.261 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.274 | 2 | 5 |
1.257 | 1 | 2 | ||
HOCHNH | hydroxymethylimine | 1.355 | 1 | 2 |
BH3CO | Borane carbonyl | 1.132 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.225 | 2 | 3 |
CH2FOH | fluoromethanol | 1.380 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.207 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.199 | 1 | 3 |
C2H4O | Ethylene oxide | 1.430 | 1 | 2 |
1.430 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.468 | 1 | 2 |
1.468 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.286 | 1 | 2 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.379 | 1 | 3 |
CH3CH2OH | Ethanol | 1.429 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.413 | 1 | 2 |
1.413 | 1 | 3 | ||
C3O | Tricarbon monoxide | 1.151 | 3 | 4 |
CF2O | Carbonic difluoride | 1.173 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.267 | 1 | 2 |
C2H2O2 | Ethanedial | 1.205 | 1 | 5 |
1.205 | 2 | 6 | ||
C3H2O | Propadienal | 1.169 | 3 | 4 |
CH3NCO | methylisocyante | 1.174 | 3 | 4 |
CH2CHCHO | Acrolein | 1.211 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.420 | 1 | 3 |
CH3COCH3 | Acetone | 1.212 | 1 | 2 |
CH3CH2CHO | Propanal | 1.207 | 3 | 4 |
C3H7OH | 1-Propanol | 1.431 | 3 | 4 |
C3O2 | Carbon suboxide | 1.162 | 2 | 4 |
1.162 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.342 | 3 | 5 |
C4H4O | Furan | 1.362 | 1 | 2 |
1.362 | 1 | 3 | ||
C3H2O3 | vinylene carbonate | 1.188 | 1 | 2 |
1.372 | 1 | 3 | ||
1.372 | 1 | 4 | ||
1.382 | 3 | 5 | ||
1.382 | 4 | 6 | ||
C2H4O4 | Formic acid dimer | 1.222 | 1 | 3 |
1.308 | 1 | 5 | ||
1.222 | 2 | 4 | ||
1.308 | 2 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.365 | 1 | 5 |
1.198 | 1 | 6 | ||
1.444 | 4 | 5 | ||
C3H6O3 | 1,3,5-Trioxane | 1.411 | 1 | 4 |
1.411 | 1 | 5 | ||
1.411 | 2 | 4 | ||
1.411 | 2 | 6 | ||
1.411 | 3 | 5 | ||
1.411 | 3 | 6 | ||
C4H8O2 | Ethyl acetate | 1.351 | 2 | 3 |
1.208 | 2 | 4 | ||
1.449 | 3 | 5 | ||
C5H4O2 | furfural | 1.215 | 6 | 7 |
1.349 | 1 | 2 | ||
1.375 | 1 | 4 | ||
C6H12O | Oxepane | 1.422 | 1 | 2 |
1.425 | 1 | 7 | ||
C6H5CHO | benzaldehyde | 1.212 | 7 | 8 |