Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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M06-2X/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 |
---|---|
1.298 | 0.145 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.096 |
Highest value | H2COO | Dioxymethyl radical | 2.218 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCO- | formyl anion | 1.227 | 1 | 3 |
HCO | Formyl radical | 1.166 | 1 | 3 |
HCO+ | Formyl cation | 1.096 | 1 | 3 |
COH | Hydroxymethylidyne | 1.265 | 1 | 2 |
H2CO- | formaldehyde anion | 1.277 | 1 | 2 |
H2CO | Formaldehyde | 1.194 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.182 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.239 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.412 | 1 | 2 |
CH3OH | Methyl alcohol | 1.412 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.345 | 1 | 2 |
CO2 | Carbon dioxide | 1.154 | 1 | 2 |
1.154 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.147 | 1 | 2 |
OCSe | Carbonyl selenide | 1.143 | 1 | 2 |
HCCO | ketenyl radical | 1.164 | 1 | 3 |
HFCO | formyl fluoride | 1.172 | 1 | 2 |
HFCO+ | formyl fluoride cation | 1.237 | 1 | 2 |
HCOOH | Formic acid | 1.336 | 1 | 2 |
1.192 | 1 | 3 | ||
C2H2O | Oxirene | 1.474 | 1 | 2 |
1.474 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.376 | 1 | 4 |
1.376 | 1 | 5 | ||
CH2CO | Ketene | 1.153 | 2 | 3 |
CH2CO+ | Ketene cation | 1.115 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.218 | 2 | 5 |
1.238 | 1 | 2 | ||
CHONH2 | formamide | 1.203 | 1 | 2 |
BH3CO | Borane carbonyl | 1.121 | 2 | 3 |
CH2FOH | fluoromethanol | 1.372 | 1 | 3 |
CH3OCl | methyl hypochlorite | 1.417 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.198 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.188 | 1 | 3 |
C2H4O | Ethylene oxide | 1.412 | 1 | 2 |
1.412 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.448 | 1 | 2 |
1.448 | 1 | 3 | ||
CH3CH2OH | Ethanol | 1.418 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.401 | 1 | 2 |
1.401 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.166 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.264 | 1 | 2 |
CCl2O | Phosgene | 1.169 | 1 | 2 |
C2H2O2 | Ethanedial | 1.195 | 1 | 5 |
1.195 | 2 | 6 | ||
C2H2O2+ | Ethanedial cation | 1.142 | 1 | 5 |
1.142 | 2 | 6 | ||
C3H2O | Propadienal | 1.160 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.401 | 1 | 3 |
CH3NCO | methylisocyante | 1.167 | 3 | 4 |
CH3ONO | Methyl nitrite | 1.427 | 1 | 2 |
CH2ClCHO | chloroacetaldehyde | 1.194 | 2 | 4 |
CH3COOH | Acetic acid | 1.197 | 2 | 3 |
1.347 | 2 | 7 | ||
CH2CHCHO | Acrolein | 1.200 | 1 | 4 |
CH3OCHO | methyl formate | 1.428 | 1 | 2 |
1.194 | 3 | 4 | ||
1.330 | 2 | 3 | ||
CHOCH2OH | hydroxy acetaldehyde | 1.390 | 1 | 3 |
1.199 | 2 | 4 | ||
HCONHCH3 | N-methylformamide | 1.205 | 1 | 2 |
CH2FCH2OH | 2-fluoroethanol | 1.408 | 1 | 3 |
CH3COCH3 | Acetone | 1.203 | 1 | 2 |
CH3CHOHCH3 | Isopropyl alcohol | 1.421 | 1 | 4 |
C3H7OH | 1-Propanol | 1.418 | 3 | 4 |
C3O2 | Carbon suboxide | 1.150 | 2 | 4 |
1.150 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.179 | 2 | 4 |
1.179 | 3 | 5 | ||
1.364 | 1 | 2 | ||
1.364 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.191 | 2 | 6 |
C3H3NO | Isoxazole | 1.332 | 3 | 5 |
C4H4O | Furan | 1.351 | 1 | 2 |
1.351 | 1 | 3 | ||
C4H4O+ | Furan cation | 1.335 | 1 | 2 |
1.335 | 1 | 3 | ||
C4H10O | Methyl propyl ether | 1.400 | 1 | 2 |
1.404 | 2 | 3 | ||
C3H6O3 | 1,3,5-Trioxane | 1.400 | 1 | 4 |
1.400 | 1 | 5 | ||
1.400 | 2 | 4 | ||
1.400 | 2 | 6 | ||
1.400 | 3 | 5 | ||
1.400 | 3 | 6 | ||
C4H8O2 | Ethyl acetate | 1.340 | 2 | 3 |
1.199 | 2 | 4 | ||
1.432 | 3 | 5 | ||
C5H4O2 | furfural | 1.202 | 6 | 7 |
1.341 | 1 | 2 | ||
1.358 | 1 | 4 | ||
C6H12O | Oxepane | 1.409 | 1 | 2 |
1.412 | 1 | 7 | ||
C6H5CHO | benzaldehyde | 1.200 | 7 | 8 |