Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/6-31+G**
30 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.299 | 0.108 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.125 |
Highest value | C2H2O | Oxirene | 1.513 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.206 | 1 | 2 |
CO | Carbon monoxide | 1.148 | 1 | 2 |
CO+ | carbon monoxide cation | 1.132 | 1 | 2 |
HCO- | formyl anion | 1.261 | 1 | 3 |
HCO | Formyl radical | 1.194 | 1 | 3 |
HCO+ | Formyl cation | 1.125 | 1 | 3 |
H2CO- | formaldehyde anion | 1.304 | 1 | 2 |
H2CO | Formaldehyde | 1.223 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.215 | 1 | 2 |
CH3O- | methoxy anion | 1.360 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.260 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.407 | 1 | 2 |
CO2 | Carbon dioxide | 1.178 | 1 | 2 |
1.178 | 1 | 3 | ||
NCO | isocyanato radical | 1.194 | 2 | 3 |
OCS | Carbonyl sulfide | 1.176 | 1 | 2 |
OCSe | Carbonyl selenide | 1.173 | 1 | 2 |
HCCO | ketenyl radical | 1.189 | 1 | 3 |
HCOOH | Formic acid | 1.355 | 1 | 2 |
1.215 | 1 | 3 | ||
C2H2O | Oxirene | 1.513 | 1 | 2 |
1.513 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.402 | 1 | 4 |
1.402 | 1 | 5 | ||
CH2CO | Ketene | 1.181 | 2 | 3 |
CH3CO | Acetyl radical | 1.198 | 2 | 3 |
HOCHNH | hydroxymethylimine | 1.365 | 1 | 2 |
BH3CO | Borane carbonyl | 1.145 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.241 | 2 | 3 |
CH2FOH | fluoromethanol | 1.386 | 1 | 3 |
H2OH2CO | water formaldehyde dimer | 1.227 | 3 | 5 |
CH3CHO | Acetaldehyde | 1.225 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.218 | 1 | 3 |
C2H4O | Ethylene oxide | 1.444 | 1 | 2 |
1.444 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.500 | 1 | 2 |
1.500 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.298 | 1 | 2 |
CF2O | Carbonic difluoride | 1.186 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.280 | 1 | 2 |
C2H2O2 | Ethanedial | 1.224 | 1 | 5 |
1.224 | 2 | 6 | ||
C3H2O | Propadienal | 1.184 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.421 | 1 | 3 |
CH3NCO | methylisocyante | 1.191 | 3 | 4 |
HCOOHH2O | Formic acid water dimer | 1.224 | 4 | 5 |
1.339 | 2 | 4 | ||
CH2CHCHO | Acrolein | 1.228 | 1 | 4 |
CHOCH2OH | hydroxy acetaldehyde | 1.414 | 1 | 3 |
1.226 | 2 | 4 | ||
CH3C(OH)=NH | Ethaninidic acid | 1.365 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.426 | 1 | 3 |
CH3CH2CHO | Propanal | 1.225 | 3 | 4 |
C3H5OH | Cyclopropanol | 1.414 | 1 | 4 |
C3H6O | Acetone enol | 1.383 | 2 | 4 |
C3H7OH | 1-Propanol | 1.437 | 3 | 4 |
C3O2 | Carbon suboxide | 1.179 | 2 | 4 |
1.179 | 3 | 5 | ||
CaCO3 | Calcium Carbonate | 1.225 | 1 | 2 |
1.370 | 1 | 4 | ||
1.370 | 1 | 5 | ||
CHOOCHO | diformyl ether | 1.203 | 2 | 4 |
1.203 | 3 | 5 | ||
1.386 | 1 | 2 | ||
1.386 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.215 | 2 | 6 |
CH3COCCH | 3-butyn-2-one | 1.229 | 2 | 3 |
C4H10O | Methyl propyl ether | 1.422 | 1 | 2 |
1.426 | 2 | 3 | ||
ClCOClCO | Oxalyl chloride | 1.202 | 1 | 3 |
1.202 | 2 | 4 | ||
C3H2O3 | vinylene carbonate | 1.201 | 1 | 2 |
1.379 | 1 | 3 | ||
1.379 | 1 | 4 | ||
1.394 | 3 | 5 | ||
1.394 | 4 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.453 | 4 | 5 |
1.373 | 1 | 5 | ||
1.212 | 1 | 6 | ||
C3H6O3 | 1,3,5-Trioxane | 1.418 | 1 | 4 |
1.418 | 2 | 4 | ||
1.418 | 1 | 5 | ||
1.418 | 3 | 5 | ||
1.418 | 3 | 6 | ||
1.418 | 2 | 6 | ||
C5H6O | Pentadienal | 1.230 | 1 | 2 |
C5H10O | 3-Pentanone | 1.229 | 1 | 2 |