Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
B97D3/3-21G*
60 | ||||||||||||||||||||||||||||
50 | ||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.353 | 0.184 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.135 |
Highest value | H2COO+ | dioxymethyl cation | 2.399 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.285 | 1 | 2 |
CO | Carbon monoxide | 1.165 | 1 | 2 |
CO+ | carbon monoxide cation | 1.152 | 1 | 2 |
HCO- | formyl anion | 1.253 | 1 | 3 |
HCO | Formyl radical | 1.214 | 1 | 3 |
HCO+ | Formyl cation | 1.135 | 1 | 3 |
H2CO- | formaldehyde anion | 1.336 | 1 | 2 |
H2CO | Formaldehyde | 1.235 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.230 | 1 | 2 |
CH3O- | methoxy anion | 1.328 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.282 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.447 | 1 | 2 |
CO2 | Carbon dioxide | 1.192 | 1 | 2 |
1.192 | 1 | 3 | ||
NCO | isocyanato radical | 1.220 | 2 | 3 |
OCS | Carbonyl sulfide | 1.192 | 1 | 2 |
OCSe | Carbonyl selenide | 1.191 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.398 | 1 | 2 |
1.214 | 1 | 3 | ||
HCCO | ketenyl radical | 1.222 | 1 | 3 |
HCOOH | Formic acid | 1.389 | 1 | 2 |
1.229 | 1 | 3 | ||
C2H2O | Oxirene | 1.596 | 1 | 2 |
1.596 | 1 | 3 | ||
CH2CO | Ketene | 1.196 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.343 | 2 | 5 |
1.314 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.399 | 2 | 5 |
1.297 | 1 | 2 | ||
HOCHNH | hydroxymethylimine | 1.398 | 1 | 2 |
BH3CO | Borane carbonyl | 1.167 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.248 | 2 | 3 |
CH2FOH | fluoromethanol | 1.425 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.237 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.237 | 1 | 3 |
C2H4O | Ethylene oxide | 1.510 | 1 | 2 |
1.510 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.599 | 1 | 2 |
1.599 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.318 | 1 | 2 |
NH2CH2OH | aminomethanol | 1.486 | 2 | 3 |
CH3CH2OH | Ethanol | 1.471 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.463 | 1 | 2 |
1.463 | 1 | 3 | ||
C3O | Tricarbon monoxide | 1.188 | 3 | 4 |
CF2O | Carbonic difluoride | 1.202 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.297 | 1 | 2 |
C2H2O2 | Ethanedial | 1.237 | 1 | 5 |
1.237 | 2 | 6 | ||
C3H2O | Propadienal | 1.208 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.467 | 1 | 3 |
CH3NCO | methylisocyante | 1.208 | 3 | 4 |
CH2CHCHO | Acrolein | 1.243 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.394 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.465 | 1 | 3 |
CH3COCH3 | Acetone | 1.241 | 1 | 2 |
CH3CH2CHO | Propanal | 1.239 | 3 | 4 |
C3H5OH | Cyclopropanol | 1.441 | 1 | 4 |
C3H6O | Acetone enol | 1.403 | 2 | 4 |
C3H7OH | 1-Propanol | 1.473 | 3 | 4 |
C3O2 | Carbon suboxide | 1.198 | 2 | 4 |
1.198 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.215 | 2 | 4 |
1.215 | 3 | 5 | ||
1.424 | 1 | 2 | ||
1.424 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.227 | 2 | 6 |
C3H3NO | Isoxazole | 1.391 | 3 | 5 |
C4H4O | Furan | 1.413 | 1 | 2 |
1.413 | 1 | 3 | ||
CH3COCCH | 3-butyn-2-one | 1.246 | 2 | 3 |
HCOOC2H5 | Ethyl formate | 1.231 | 4 | 5 |
1.505 | 2 | 3 | ||
1.384 | 3 | 4 | ||
ClCOClCO | Oxalyl chloride | 1.212 | 1 | 3 |
1.212 | 2 | 4 | ||
C3H2O3 | vinylene carbonate | 1.209 | 1 | 2 |
1.432 | 1 | 3 | ||
1.432 | 1 | 4 | ||
1.427 | 3 | 5 | ||
1.427 | 4 | 6 | ||
C2H4O4 | Formic acid dimer | 1.270 | 1 | 3 |
1.319 | 1 | 5 | ||
1.270 | 2 | 4 | ||
1.319 | 2 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.418 | 1 | 5 |
1.223 | 1 | 6 | ||
1.494 | 4 | 5 | ||
C3H6O3 | 1,3,5-Trioxane | 1.463 | 1 | 4 |
1.463 | 1 | 5 | ||
1.463 | 2 | 4 | ||
1.463 | 2 | 6 | ||
1.463 | 3 | 5 | ||
1.463 | 3 | 6 | ||
C5H6O | Pentadienal | 1.246 | 1 | 2 |
C4H8O2 | Ethyl acetate | 1.396 | 2 | 3 |
1.234 | 2 | 4 | ||
1.499 | 3 | 5 | ||
C4H8O2 | Butanoic acid | 1.404 | 1 | 5 |
1.232 | 1 | 6 | ||
C5H10O | 3-Pentanone | 1.243 | 1 | 2 |
C5H4O2 | furfural | 1.248 | 6 | 7 |
1.403 | 1 | 2 | ||
1.418 | 1 | 4 | ||
C6H12O | Oxepane | 1.466 | 1 | 2 |
1.476 | 1 | 7 | ||
C6H5CHO | benzaldehyde | 1.244 | 7 | 8 |