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=FULL/aug-cc-pVQZ
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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 |
---|---|
1.297 | 0.168 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO+ | carbon monoxide cation | 1.088 |
Highest value | H2COO+ | dioxymethyl cation | 2.225 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.158 | 1 | 2 |
CO | Carbon monoxide | 1.133 | 1 | 2 |
CO+ | carbon monoxide cation | 1.088 | 1 | 2 |
HCO- | formyl anion | 1.238 | 1 | 3 |
HCO | Formyl radical | 1.177 | 1 | 3 |
HCO+ | Formyl cation | 1.113 | 1 | 3 |
COH+ | Carbon Monoxide, protonated | 1.153 | 1 | 2 |
H2CO- | formaldehyde anion | 1.267 | 1 | 2 |
H2CO | Formaldehyde | 1.207 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.188 | 1 | 2 |
HOCH | hydroxycarbene | 1.305 | 1 | 2 |
CH3O- | methoxy anion | 1.344 | 1 | 2 |
CH3O+ | Methoxy cation | 1.283 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.359 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.243 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.417 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.350 | 1 | 2 |
CH3OH2+ | Methanol, protonated | 1.499 | 1 | 2 |
CO2- | Carbon dioxide anion | 1.229 | 1 | 2 |
1.229 | 1 | 3 | ||
CO2 | Carbon dioxide | 1.164 | 1 | 2 |
1.164 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.155 | 2 | 3 |
NCO | isocyanato radical | 1.153 | 2 | 3 |
OCS | Carbonyl sulfide | 1.163 | 1 | 2 |
OCSe | Carbonyl selenide | 1.162 | 1 | 2 |
FCO | Carbonyl fluoride | 1.166 | 2 | 3 |
FCO+ | Carbonyl fluoride cation | 1.124 | 2 | 3 |
ClCO | carbonyl monochloride | 1.161 | 2 | 3 |
HOCO | Hydrocarboxyl radical | 1.336 | 1 | 2 |
1.178 | 1 | 3 | ||
HCOO | formate neutral radical | 1.198 | 1 | 3 |
1.321 | 1 | 4 | ||
HFCO+ | formyl fluoride cation | 1.241 | 1 | 2 |
COHCl | Formyl chloride | 1.185 | 1 | 2 |
HCOOH | Formic acid | 1.340 | 1 | 2 |
1.200 | 1 | 3 | ||
C2H2O | Oxirene | 1.494 | 1 | 2 |
1.494 | 1 | 3 | ||
CH2CO | Ketene | 1.162 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.223 | 2 | 5 |
1.277 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.225 | 2 | 5 |
1.246 | 1 | 2 | ||
CHONH2 | formamide | 1.212 | 1 | 2 |
CH3CO+ | acetyl cation | 1.121 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.395 | 1 | 3 |
HOCHNH | hydroxymethylimine | 1.339 | 1 | 2 |
BH3CO | Borane carbonyl | 1.132 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.220 | 2 | 3 |
CH2FOH | fluoromethanol | 1.373 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.210 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.198 | 1 | 3 |
C2H4O | Ethylene oxide | 1.428 | 1 | 2 |
1.428 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.469 | 1 | 2 |
1.469 | 1 | 3 | ||
H2CONH2+ | protonated formamide | 1.280 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.281 | 1 | 2 |
CH3CH2O | Ethoxy radical | 1.372 | 2 | 3 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.368 | 1 | 3 |
CH3CH2OH | Ethanol | 1.421 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.405 | 1 | 2 |
1.405 | 1 | 3 | ||
C3O | Tricarbon monoxide | 1.153 | 3 | 4 |
CF2O | Carbonic difluoride | 1.172 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.266 | 1 | 2 |
COFCl | Carbonic chloride fluoride | 1.176 | 1 | 2 |
C2H2O2 | Ethanedial | 1.209 | 1 | 5 |
1.209 | 2 | 6 | ||
C3H2O | Propadienal | 1.168 | 3 | 4 |
CH3NCO | methylisocyante | 1.176 | 3 | 4 |
NH2CONH2 | Urea | 1.217 | 1 | 2 |
CH2CHCHO | Acrolein | 1.213 | 1 | 4 |
CH3COCH2 | Acetonyl radical | 1.194 | 1 | 2 |
CH3COCH3 | Acetone | 1.214 | 1 | 2 |
CH3CH2CHO | Propanal | 1.210 | 3 | 4 |
C3H7OH | 1-Propanol | 1.422 | 3 | 4 |
C3H2O2 | Propiolic acid | 1.343 | 1 | 4 |
1.205 | 1 | 5 | ||
C3H3NO | Isoxazole | 1.340 | 3 | 5 |
C2H4O3 | 1,2,3-trioxolane | 1.416 | 2 | 4 |
1.416 | 3 | 5 | ||
C3H2O3 | vinylene carbonate | 1.187 | 1 | 2 |
1.364 | 1 | 3 | ||
1.364 | 1 | 4 | ||
1.372 | 3 | 5 | ||
1.372 | 4 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.359 | 1 | 5 |
1.197 | 1 | 6 | ||
1.434 | 4 | 5 | ||
C3H6O3 | 1,3,5-Trioxane | 1.401 | 1 | 4 |
1.401 | 1 | 5 | ||
1.401 | 2 | 4 | ||
1.401 | 2 | 6 | ||
1.401 | 3 | 5 | ||
1.401 | 3 | 6 | ||
C4H8O2 | Ethyl acetate | 1.345 | 2 | 3 |
1.207 | 2 | 4 | ||
1.436 | 3 | 5 | ||
C5H4O2 | furfural | 1.215 | 6 | 7 |
1.346 | 1 | 2 | ||
1.358 | 1 | 4 | ||
C6H5CHO | benzaldehyde | 1.213 | 7 | 8 |