Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/cc-pVTZ
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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 |
---|---|
1.309 | 0.151 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.108 |
Highest value | H2COO | Dioxymethyl radical | 2.243 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCO | Formyl radical | 1.177 | 1 | 3 |
HCO+ | Formyl cation | 1.108 | 1 | 3 |
COH | Hydroxymethylidyne | 1.274 | 1 | 2 |
H2CO- | formaldehyde anion | 1.297 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.188 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.247 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.412 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.354 | 1 | 2 |
CO2 | Carbon dioxide | 1.163 | 1 | 2 |
1.163 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.160 | 1 | 2 |
OCSe | Carbonyl selenide | 1.158 | 1 | 2 |
HCCO | ketenyl radical | 1.172 | 1 | 3 |
HFCO | formyl fluoride | 1.179 | 1 | 2 |
HFCO+ | formyl fluoride cation | 1.242 | 1 | 2 |
HCOOH | Formic acid | 1.344 | 1 | 2 |
1.199 | 1 | 3 | ||
C2H2O | Oxirene | 1.501 | 1 | 2 |
1.501 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.387 | 1 | 4 |
1.387 | 1 | 5 | ||
CH2CO | Ketene | 1.163 | 2 | 3 |
CH2CO+ | Ketene cation | 1.126 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.243 | 2 | 5 |
1.268 | 1 | 2 | ||
BH3CO | Borane carbonyl | 1.132 | 2 | 3 |
CH2FOH | fluoromethanol | 1.377 | 1 | 3 |
CH3OCl | methyl hypochlorite | 1.425 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.207 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.195 | 1 | 3 |
C2H4O | Ethylene oxide | 1.429 | 1 | 2 |
1.429 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.472 | 1 | 2 |
1.472 | 1 | 3 | ||
CH3OCH3 | Dimethyl ether | 1.408 | 1 | 2 |
1.408 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.173 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.268 | 1 | 2 |
CCl2O | Phosgene | 1.177 | 1 | 2 |
C2H2O2 | Ethanedial | 1.205 | 1 | 5 |
1.205 | 2 | 6 | ||
C3H2O | Propadienal | 1.170 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.410 | 1 | 3 |
CH3NCO | methylisocyante | 1.175 | 3 | 4 |
CH3ONO | Methyl nitrite | 1.434 | 1 | 2 |
NH2CONH2 | Urea | 1.218 | 1 | 2 |
CH3COOH | Acetic acid | 1.205 | 2 | 3 |
1.354 | 2 | 7 | ||
CH2CHCHO | Acrolein | 1.211 | 1 | 4 |
CH3OCHO | methyl formate | 1.438 | 1 | 2 |
1.202 | 3 | 4 | ||
1.338 | 2 | 3 | ||
CHOCH2OH | hydroxy acetaldehyde | 1.397 | 1 | 3 |
1.209 | 2 | 4 | ||
HCONHCH3 | N-methylformamide | 1.218 | 1 | 2 |
CH2FCH2OH | 2-fluoroethanol | 1.415 | 1 | 3 |
CH3COCH3 | Acetone | 1.212 | 1 | 2 |
CH3CHOHCH3 | Isopropyl alcohol | 1.429 | 1 | 4 |
C3H7OH | 1-Propanol | 1.425 | 3 | 4 |
C3O2 | Carbon suboxide | 1.164 | 2 | 4 |
1.164 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.187 | 2 | 4 |
1.187 | 3 | 5 | ||
1.375 | 1 | 2 | ||
1.375 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.197 | 2 | 6 |
C3H3NO | Isoxazole | 1.341 | 3 | 5 |
C4H4O | Furan | 1.360 | 1 | 2 |
1.360 | 1 | 3 | ||
C3H6O3 | 1,3,5-Trioxane | 1.407 | 1 | 4 |
1.407 | 1 | 5 | ||
1.407 | 2 | 4 | ||
1.407 | 2 | 6 | ||
1.407 | 3 | 5 | ||
1.407 | 3 | 6 | ||
C4H8O2 | Ethyl acetate | 1.349 | 2 | 3 |
1.207 | 2 | 4 | ||
1.443 | 3 | 5 | ||
C5H4O2 | furfural | 1.214 | 6 | 7 |
1.350 | 1 | 2 | ||
1.370 | 1 | 4 | ||
C6H12O | Oxepane | 1.417 | 1 | 2 |
1.420 | 1 | 7 | ||
C6H5CHO | benzaldehyde | 1.211 | 7 | 8 |