Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/daug-cc-pVTZ
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16 | |||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.272 | 0.111 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.102 |
Highest value | C2H2O | Oxirene | 1.487 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.135 | 1 | 2 |
CO | Carbon monoxide | 1.126 | 1 | 2 |
CO+ | carbon monoxide cation | 1.109 | 1 | 2 |
HCO | Formyl radical | 1.171 | 1 | 3 |
HCO+ | Formyl cation | 1.102 | 1 | 3 |
H2CO- | formaldehyde anion | 1.219 | 1 | 2 |
H2CO | Formaldehyde | 1.198 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.186 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.353 | 1 | 2 |
CO2 | Carbon dioxide | 1.159 | 1 | 2 |
1.159 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.155 | 1 | 2 |
OCSe | Carbonyl selenide | 1.152 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.335 | 1 | 2 |
1.176 | 1 | 3 | ||
HCCO | ketenyl radical | 1.170 | 1 | 3 |
HCOOH | Formic acid | 1.340 | 1 | 2 |
1.197 | 1 | 3 | ||
C2H2O | Oxirene | 1.487 | 1 | 2 |
1.487 | 1 | 3 | ||
CH2CO | Ketene | 1.159 | 2 | 3 |
BH3CO | Borane carbonyl | 1.129 | 2 | 3 |
CH2FOH | fluoromethanol | 1.374 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.203 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.196 | 1 | 3 |
C2H4O | Ethylene oxide | 1.422 | 1 | 2 |
1.422 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.453 | 1 | 2 |
1.453 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.282 | 1 | 2 |
CH3CH2OH | Ethanol | 1.422 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.405 | 1 | 2 |
1.405 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.171 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.264 | 1 | 2 |
C2H2O2 | Ethanedial | 1.200 | 1 | 5 |
1.200 | 2 | 6 | ||
C3H2O | Propadienal | 1.166 | 3 | 4 |
CH3NCO | methylisocyante | 1.172 | 3 | 4 |
CH2CHCHO | Acrolein | 1.207 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.350 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.412 | 1 | 3 |
CH3COCH3 | Acetone | 1.209 | 1 | 2 |
CH3CH2CHO | Propanal | 1.203 | 3 | 4 |
C3H7OH | 1-Propanol | 1.422 | 3 | 4 |
C3O2 | Carbon suboxide | 1.158 | 2 | 4 |
1.158 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.184 | 2 | 4 |
1.184 | 3 | 5 | ||
1.370 | 1 | 2 | ||
1.370 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.336 | 3 | 5 |
C4H4O | Furan | 1.356 | 1 | 2 |
1.356 | 1 | 3 | ||
C3H2O3 | vinylene carbonate | 1.185 | 1 | 2 |
1.365 | 1 | 3 | ||
1.365 | 1 | 4 | ||
1.375 | 3 | 5 | ||
1.375 | 4 | 6 | ||
C4H8O2 | Ethyl acetate | 1.345 | 2 | 3 |
1.204 | 2 | 4 | ||
1.439 | 3 | 5 | ||
C5H4O2 | furfural | 1.211 | 6 | 7 |
1.343 | 1 | 2 | ||
1.367 | 1 | 4 | ||
C6H5CHO | benzaldehyde | 1.207 | 7 | 8 |