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/6-311G*
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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 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.301 | 0.141 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.107 |
Highest value | HCO | Formyl radical | 2.034 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO | Carbon monoxide | 1.130 | 1 | 2 |
CO+ | carbon monoxide cation | 1.116 | 1 | 2 |
HCO | Formyl radical | 2.034 | 1 | 3 |
HCO+ | Formyl cation | 1.107 | 1 | 3 |
H2CO- | formaldehyde anion | 1.299 | 1 | 2 |
H2CO | Formaldehyde | 1.206 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.198 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.368 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.396 | 1 | 2 |
CO2 | Carbon dioxide | 1.160 | 1 | 2 |
1.160 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.158 | 2 | 3 |
NCO | isocyanato radical | 1.178 | 2 | 3 |
OCS | Carbonyl sulfide | 1.154 | 1 | 2 |
OCSe | Carbonyl selenide | 1.150 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.344 | 1 | 2 |
1.177 | 1 | 3 | ||
HCCO | ketenyl radical | 1.172 | 1 | 3 |
HCOOH | Formic acid | 1.350 | 1 | 2 |
1.191 | 1 | 3 | ||
C2H2O | Oxirene | 1.496 | 1 | 2 |
1.496 | 1 | 3 | ||
CH2CO | Ketene | 1.162 | 2 | 3 |
CH3CO | Acetyl radical | 1.181 | 2 | 3 |
BH3CO | Borane carbonyl | 1.127 | 2 | 3 |
CH2FOH | fluoromethanol | 1.377 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.207 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.204 | 1 | 3 |
C2H4O | Ethylene oxide | 1.426 | 1 | 2 |
1.426 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.480 | 1 | 2 |
1.480 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.285 | 1 | 2 |
NH2CH2OH | aminomethanol | 1.422 | 2 | 3 |
CF2O | Carbonic difluoride | 1.170 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.266 | 1 | 2 |
C2H2O2 | Ethanedial | 1.206 | 1 | 5 |
1.206 | 2 | 6 | ||
C3H2O | Propadienal | 1.165 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.407 | 1 | 3 |
CH3NCO | methylisocyante | 1.171 | 3 | 4 |
CH2CHCHO | Acrolein | 1.209 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.354 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.414 | 1 | 3 |
CH3CH2CHO | Propanal | 1.208 | 3 | 4 |
C3H7OH | 1-Propanol | 1.422 | 3 | 4 |
C3O2 | Carbon suboxide | 1.158 | 2 | 4 |
1.158 | 3 | 5 | ||
CaCO3 | Calcium Carbonate | 1.207 | 1 | 2 |
1.356 | 1 | 4 | ||
1.356 | 1 | 5 | ||
CHOOCHO | diformyl ether | 1.187 | 2 | 4 |
1.187 | 3 | 5 | ||
1.373 | 1 | 2 | ||
1.373 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.198 | 2 | 6 |
C3H3NO | Isoxazole | 1.344 | 3 | 5 |
HCOOC2H5 | Ethyl formate | 1.200 | 4 | 5 |
1.443 | 2 | 3 | ||
1.338 | 3 | 4 | ||
C4H10O | Methyl propyl ether | 1.408 | 1 | 2 |
1.412 | 2 | 3 | ||
C3H2O3 | vinylene carbonate | 1.184 | 1 | 2 |
1.365 | 1 | 3 | ||
1.365 | 1 | 4 | ||
1.383 | 3 | 5 | ||
1.383 | 4 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.361 | 1 | 5 |
1.195 | 1 | 6 | ||
1.437 | 4 | 5 | ||
C3H6O3 | 1,3,5-Trioxane | 1.405 | 1 | 4 |
1.405 | 1 | 5 | ||
1.405 | 2 | 4 | ||
1.405 | 2 | 6 | ||
1.405 | 3 | 5 | ||
1.405 | 3 | 6 | ||
C5H10O | 3-Pentanone | 1.212 | 1 | 2 |
C6H12O | Oxepane | 1.416 | 1 | 2 |
1.419 | 1 | 7 | ||
C6H5CHO | benzaldehyde | 1.210 | 7 | 8 |