Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/aug-cc-pVQZ
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20 | ||||||||||||||||||||||||||||||||||||||||
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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 |
---|---|
1.302 | 0.165 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO+ | carbon monoxide cation | 1.089 |
Highest value | H2COO+ | dioxymethyl cation | 2.228 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.163 | 1 | 2 |
CO | Carbon monoxide | 1.135 | 1 | 2 |
CO+ | carbon monoxide cation | 1.089 | 1 | 2 |
HCO- | formyl anion | 1.241 | 1 | 3 |
HCO | Formyl radical | 1.179 | 1 | 3 |
HCO+ | Formyl cation | 1.116 | 1 | 3 |
COH+ | Carbon Monoxide, protonated | 1.156 | 1 | 2 |
H2CO- | formaldehyde anion | 1.267 | 1 | 2 |
H2CO | Formaldehyde | 1.209 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.191 | 1 | 2 |
HOCH | hydroxycarbene | 1.309 | 1 | 2 |
CH3O- | methoxy anion | 1.347 | 1 | 2 |
CH3O+ | Methoxy cation | 1.287 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.363 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.246 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.420 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.361 | 1 | 2 |
CH3OH2+ | Methanol, protonated | 1.504 | 1 | 2 |
CO2- | Carbon dioxide anion | 1.233 | 1 | 2 |
1.233 | 1 | 3 | ||
CO2 | Carbon dioxide | 1.167 | 1 | 2 |
1.167 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.157 | 2 | 3 |
NCO | isocyanato radical | 1.155 | 2 | 3 |
OCS | Carbonyl sulfide | 1.166 | 1 | 2 |
OCSe | Carbonyl selenide | 1.165 | 1 | 2 |
FCO | Carbonyl fluoride | 1.168 | 2 | 3 |
FCO+ | Carbonyl fluoride cation | 1.127 | 2 | 3 |
ClCO | carbonyl monochloride | 1.164 | 2 | 3 |
HOCO | Hydrocarboxyl radical | 1.340 | 1 | 2 |
1.180 | 1 | 3 | ||
HCOO | formate neutral radical | 1.200 | 1 | 3 |
1.325 | 1 | 4 | ||
HFCO+ | formyl fluoride cation | 1.245 | 1 | 2 |
COHCl | Formyl chloride | 1.187 | 1 | 2 |
HCOOH | Formic acid | 1.343 | 1 | 2 |
1.202 | 1 | 3 | ||
C2H2O | Oxirene | 1.499 | 1 | 2 |
1.499 | 1 | 3 | ||
H2COO | Dioxymethyl radical | 2.227 | 2 | 5 |
1.281 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.228 | 2 | 5 |
1.249 | 1 | 2 | ||
CHONH2 | formamide | 1.214 | 1 | 2 |
CH3CO+ | acetyl cation | 1.123 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.399 | 1 | 3 |
HOCHNH | hydroxymethylimine | 1.342 | 1 | 2 |
BH3CO | Borane carbonyl | 1.134 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.223 | 2 | 3 |
CH2FOH | fluoromethanol | 1.376 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.212 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.201 | 1 | 3 |
C2H4O | Ethylene oxide | 1.432 | 1 | 2 |
1.432 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.476 | 1 | 2 |
1.476 | 1 | 3 | ||
H2CONH2+ | protonated formamide | 1.283 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.284 | 1 | 2 |
CH3CH2O | Ethoxy radical | 1.376 | 2 | 3 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.372 | 1 | 3 |
CH2CH2OH | 2-hydroxy ethyl radical | 1.422 | 1 | 2 |
CH3CH2OH | Ethanol | 1.424 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.408 | 1 | 2 |
1.408 | 1 | 3 | ||
C3O | Tricarbon monoxide | 1.156 | 3 | 4 |
CF2O | Carbonic difluoride | 1.175 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.269 | 1 | 2 |
COFCl | Carbonic chloride fluoride | 1.178 | 1 | 2 |
C2H2O2 | Ethanedial | 1.211 | 1 | 5 |
1.211 | 2 | 6 | ||
C3H2O | Propadienal | 1.170 | 3 | 4 |
CH3NCO | methylisocyante | 1.179 | 3 | 4 |
NH2CONH2 | Urea | 1.219 | 1 | 2 |
CH2CHCHO | Acrolein | 1.215 | 1 | 4 |
CH3COCH2 | Acetonyl radical | 1.196 | 1 | 2 |
CH3COCH3 | Acetone | 1.217 | 1 | 2 |
CH3CH2CHO | Propanal | 1.212 | 3 | 4 |
C3H7OH | 1-Propanol | 1.425 | 3 | 4 |
C3O2 | Carbon suboxide | 1.168 | 2 | 4 |
1.168 | 3 | 5 | ||
C3H2O2 | Propiolic acid | 1.346 | 1 | 4 |
1.207 | 1 | 5 | ||
C3H3NO | Isoxazole | 1.343 | 3 | 5 |
C2H4O3 | 1,2,3-trioxolane | 1.419 | 2 | 4 |
1.419 | 3 | 5 | ||
C3H2O3 | vinylene carbonate | 1.189 | 1 | 2 |
1.367 | 1 | 3 | ||
1.367 | 1 | 4 | ||
1.376 | 3 | 5 | ||
1.376 | 4 | 6 | ||
C2H4O4 | Formic acid dimer | 1.212 | 1 | 3 |
1.314 | 1 | 5 | ||
1.212 | 2 | 4 | ||
1.314 | 2 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.362 | 1 | 5 |
1.200 | 1 | 6 | ||
1.438 | 4 | 5 | ||
C3H6O3 | 1,3,5-Trioxane | 1.405 | 1 | 4 |
1.405 | 1 | 5 | ||
1.405 | 2 | 4 | ||
1.405 | 2 | 6 | ||
1.405 | 3 | 5 | ||
1.405 | 3 | 6 | ||
C4H8O2 | Ethyl acetate | 1.348 | 2 | 3 |
1.209 | 2 | 4 | ||
1.440 | 3 | 5 | ||
C5H4O2 | furfural | 1.218 | 6 | 7 |
1.350 | 1 | 2 | ||
1.362 | 1 | 4 | ||
C6H12O | Oxepane | 1.416 | 1 | 2 |
1.419 | 1 | 7 |