Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/STO-3G
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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 |
---|---|
1.381 | 0.172 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.196 |
Highest value | H2COO+ | dioxymethyl cation | 2.371 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.290 | 1 | 2 |
CO | Carbon monoxide | 1.202 | 1 | 2 |
CO+ | carbon monoxide cation | 1.222 | 1 | 2 |
HCO- | formyl anion | 1.280 | 1 | 3 |
HCO | Formyl radical | 1.246 | 1 | 3 |
HCO+ | Formyl cation | 1.196 | 1 | 3 |
H2CO- | formaldehyde anion | 1.346 | 1 | 2 |
H2CO | Formaldehyde | 1.258 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.304 | 1 | 2 |
CH3O- | methoxy anion | 1.316 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.324 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.501 | 1 | 2 |
CO2 | Carbon dioxide | 1.239 | 1 | 2 |
1.239 | 1 | 3 | ||
NCO | isocyanato radical | 1.269 | 2 | 3 |
OCS | Carbonyl sulfide | 1.233 | 1 | 2 |
OCSe | Carbonyl selenide | 1.227 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.442 | 1 | 2 |
1.255 | 1 | 3 | ||
HCCO | ketenyl radical | 1.254 | 1 | 3 |
HCOOH | Formic acid | 1.433 | 1 | 2 |
1.258 | 1 | 3 | ||
C2H2O | Oxirene | 1.558 | 1 | 2 |
1.558 | 1 | 3 | ||
CH2CO | Ketene | 1.231 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.358 | 2 | 5 |
1.374 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.371 | 2 | 5 |
1.354 | 1 | 2 | ||
HOCHNH | hydroxymethylimine | 1.423 | 1 | 2 |
BH3CO | Borane carbonyl | 1.205 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.302 | 2 | 3 |
CH2FOH | fluoromethanol | 1.473 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.259 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.310 | 1 | 3 |
C2H4O | Ethylene oxide | 1.487 | 1 | 2 |
1.487 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.566 | 1 | 2 |
1.566 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.358 | 1 | 2 |
NH2CH2OH | aminomethanol | 1.478 | 2 | 3 |
CH3CH2OH | Ethanol | 1.480 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.479 | 1 | 2 |
1.479 | 1 | 3 | ||
C3O | Tricarbon monoxide | 1.228 | 3 | 4 |
CF2O | Carbonic difluoride | 1.256 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.399 | 1 | 2 |
C2H2O2 | Ethanedial | 1.264 | 1 | 5 |
1.264 | 2 | 6 | ||
C3H2O | Propadienal | 1.239 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.476 | 1 | 3 |
CH3NCO | methylisocyante | 1.237 | 3 | 4 |
CH2CHCHO | Acrolein | 1.266 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.416 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.466 | 1 | 3 |
CH3COCH3 | Acetone | 1.261 | 1 | 2 |
CH3CH2CHO | Propanal | 1.259 | 3 | 4 |
C3H5OH | Cyclopropanol | 1.455 | 1 | 4 |
C3H6O | Acetone enol | 1.423 | 2 | 4 |
C3H7OH | 1-Propanol | 1.480 | 3 | 4 |
C3O2 | Carbon suboxide | 1.235 | 2 | 4 |
1.235 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.251 | 2 | 4 |
1.251 | 3 | 5 | ||
1.465 | 1 | 2 | ||
1.465 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.253 | 2 | 6 |
C3H3NO | Isoxazole | 1.415 | 3 | 5 |
C4H4O | Furan | 1.423 | 1 | 2 |
1.423 | 1 | 3 | ||
CH3COCCH | 3-butyn-2-one | 1.269 | 2 | 3 |
HCOOC2H5 | Ethyl formate | 1.257 | 4 | 5 |
1.504 | 2 | 3 | ||
1.437 | 3 | 4 | ||
C4H10O | Methyl propyl ether | 1.477 | 1 | 2 |
1.484 | 2 | 3 | ||
ClCOClCO | Oxalyl chloride | 1.242 | 1 | 3 |
1.242 | 2 | 4 | ||
C3H2O3 | vinylene carbonate | 1.249 | 1 | 2 |
1.479 | 1 | 3 | ||
1.479 | 1 | 4 | ||
1.435 | 3 | 5 | ||
1.435 | 4 | 6 | ||
C2H4O4 | Formic acid dimer | 1.329 | 1 | 3 |
1.329 | 1 | 5 | ||
1.329 | 2 | 4 | ||
1.329 | 2 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.455 | 1 | 5 |
1.254 | 1 | 6 | ||
1.496 | 4 | 5 | ||
C3H6O3 | 1,3,5-Trioxane | 1.487 | 1 | 4 |
1.487 | 1 | 5 | ||
1.487 | 2 | 4 | ||
1.487 | 2 | 6 | ||
1.487 | 3 | 5 | ||
1.487 | 3 | 6 | ||
C5H6O | Pentadienal | 1.269 | 1 | 2 |
C4H8O2 | Ethyl acetate | 1.446 | 2 | 3 |
1.259 | 2 | 4 | ||
1.501 | 3 | 5 | ||
C4H8O2 | Butanoic acid | 1.442 | 1 | 5 |
1.261 | 1 | 6 | ||
C5H10O | 3-Pentanone | 1.259 | 1 | 2 |
C5H4O2 | furfural | 1.269 | 6 | 7 |
1.414 | 1 | 2 | ||
1.438 | 1 | 4 | ||
C6H12O | Oxepane | 1.478 | 1 | 2 |
1.486 | 1 | 7 | ||
C6H5CHO | benzaldehyde | 1.265 | 7 | 8 |