Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/daug-cc-pVDZ
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1.05 | 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 |
---|---|
1.264 | 0.119 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.084 |
Highest value | C2H4O+ | ethylene oxide cation | 1.505 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO | Carbon monoxide | 1.111 | 1 | 2 |
CO+ | carbon monoxide cation | 1.094 | 1 | 2 |
HCO | Formyl radical | 1.157 | 1 | 3 |
HCO+ | Formyl cation | 1.084 | 1 | 3 |
H2CO- | formaldehyde anion | 1.187 | 1 | 2 |
H2CO | Formaldehyde | 1.185 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.209 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.475 | 1 | 2 |
CO2 | Carbon dioxide | 1.142 | 1 | 2 |
1.142 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.130 | 1 | 2 |
OCSe | Carbonyl selenide | 1.125 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.322 | 1 | 2 |
1.160 | 1 | 3 | ||
HCCO | ketenyl radical | 1.149 | 1 | 3 |
HCOOH | Formic acid | 1.325 | 1 | 2 |
1.182 | 1 | 3 | ||
C2H2O | Oxirene | 1.470 | 1 | 2 |
1.470 | 1 | 3 | ||
CH2CO | Ketene | 1.141 | 2 | 3 |
BH3CO | Borane carbonyl | 1.106 | 2 | 3 |
CH2FOH | fluoromethanol | 1.365 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.188 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.220 | 1 | 3 |
C2H4O | Ethylene oxide | 1.408 | 1 | 2 |
1.408 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.505 | 1 | 2 |
1.505 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.272 | 1 | 2 |
CH3CH2OH | Ethanol | 1.410 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.396 | 1 | 2 |
1.396 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.156 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.258 | 1 | 2 |
C2H2O2 | Ethanedial | 1.184 | 1 | 5 |
1.184 | 2 | 6 | ||
C3H2O | Propadienal | 1.143 | 3 | 4 |
CH3NCO | methylisocyante | 1.153 | 3 | 4 |
CH2CHCHO | Acrolein | 1.190 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.339 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.400 | 1 | 3 |
CH3COCH3 | Acetone | 1.193 | 1 | 2 |
CH3CH2CHO | Propanal | 1.188 | 3 | 4 |
C3H7OH | 1-Propanol | 1.410 | 3 | 4 |
C3O2 | Carbon suboxide | 1.137 | 2 | 4 |
1.137 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.170 | 2 | 4 |
1.170 | 3 | 5 | ||
1.350 | 1 | 2 | ||
1.350 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.322 | 3 | 5 |
C4H4O | Furan | 1.346 | 1 | 2 |
1.346 | 1 | 3 | ||
C3H2O3 | vinylene carbonate | 1.172 | 1 | 2 |
1.341 | 1 | 3 | ||
1.341 | 1 | 4 | ||
1.373 | 3 | 5 | ||
1.373 | 4 | 6 | ||
C4H8O2 | Ethyl acetate | 1.327 | 2 | 3 |
1.190 | 2 | 4 | ||
1.428 | 3 | 5 | ||
C5H4O2 | furfural | 1.191 | 6 | 7 |
1.335 | 1 | 2 | ||
1.355 | 1 | 4 | ||
C6H5CHO | benzaldehyde | 1.190 | 7 | 8 |