Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/daug-cc-pVDZ
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.282 | 0.114 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.109 |
Highest value | C2H2O | Oxirene | 1.507 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.148 | 1 | 2 |
CO | Carbon monoxide | 1.134 | 1 | 2 |
CO+ | carbon monoxide cation | 1.117 | 1 | 2 |
HCO | Formyl radical | 1.180 | 1 | 3 |
HCO+ | Formyl cation | 1.109 | 1 | 3 |
H2CO- | formaldehyde anion | 1.232 | 1 | 2 |
H2CO | Formaldehyde | 1.207 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.195 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.364 | 1 | 2 |
CO2 | Carbon dioxide | 1.167 | 1 | 2 |
1.167 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.163 | 1 | 2 |
OCSe | Carbonyl selenide | 1.161 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.346 | 1 | 2 |
1.184 | 1 | 3 | ||
HCCO | ketenyl radical | 1.177 | 1 | 3 |
HCOOH | Formic acid | 1.349 | 1 | 2 |
1.205 | 1 | 3 | ||
C2H2O | Oxirene | 1.507 | 1 | 2 |
1.507 | 1 | 3 | ||
CH2CO | Ketene | 1.168 | 2 | 3 |
BH3CO | Borane carbonyl | 1.137 | 2 | 3 |
CH2FOH | fluoromethanol | 1.381 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.212 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.204 | 1 | 3 |
C2H4O | Ethylene oxide | 1.438 | 1 | 2 |
1.438 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.476 | 1 | 2 |
1.476 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.290 | 1 | 2 |
CH3CH2OH | Ethanol | 1.433 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.415 | 1 | 2 |
1.415 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.177 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.270 | 1 | 2 |
C2H2O2 | Ethanedial | 1.209 | 1 | 5 |
1.209 | 2 | 6 | ||
C3H2O | Propadienal | 1.173 | 3 | 4 |
CH3NCO | methylisocyante | 1.179 | 3 | 4 |
CH2CHCHO | Acrolein | 1.216 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.360 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.422 | 1 | 3 |
CH3COCH3 | Acetone | 1.217 | 1 | 2 |
CH3CH2CHO | Propanal | 1.212 | 3 | 4 |
C3H7OH | 1-Propanol | 1.434 | 3 | 4 |
C3O2 | Carbon suboxide | 1.167 | 2 | 4 |
1.167 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.192 | 2 | 4 |
1.192 | 3 | 5 | ||
1.381 | 1 | 2 | ||
1.381 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.346 | 3 | 5 |
C4H4O | Furan | 1.366 | 1 | 2 |
1.366 | 1 | 3 | ||
C3H2O3 | vinylene carbonate | 1.193 | 1 | 2 |
1.374 | 1 | 3 | ||
1.374 | 1 | 4 | ||
1.386 | 3 | 5 | ||
1.386 | 4 | 6 | ||
C4H8O2 | Ethyl acetate | 1.354 | 2 | 3 |
1.213 | 2 | 4 | ||
1.450 | 3 | 5 | ||
C5H4O2 | furfural | 1.219 | 6 | 7 |
1.353 | 1 | 2 | ||
1.377 | 1 | 4 | ||
C6H5CHO | benzaldehyde | 1.216 | 7 | 8 |