Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULL/Def2TZVPP
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 | 0.112 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.108 |
Highest value | C2H2O | Oxirene | 1.500 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO+ | carbon monoxide cation | 1.115 | 1 | 2 |
HCO- | formyl anion | 1.237 | 1 | 3 |
HCO | Formyl radical | 1.177 | 1 | 3 |
HCO+ | Formyl cation | 1.108 | 1 | 3 |
H2CO- | formaldehyde anion | 1.299 | 1 | 2 |
H2CO | Formaldehyde | 1.203 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.188 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.353 | 1 | 2 |
CO2 | Carbon dioxide | 1.163 | 1 | 2 |
1.163 | 1 | 3 | ||
NCO | isocyanato radical | 1.175 | 2 | 3 |
OCS | Carbonyl sulfide | 1.160 | 1 | 2 |
OCSe | Carbonyl selenide | 1.158 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.342 | 1 | 2 |
1.179 | 1 | 3 | ||
HCCO | ketenyl radical | 1.171 | 1 | 3 |
HCOOH | Formic acid | 1.344 | 1 | 2 |
1.199 | 1 | 3 | ||
C2H2O | Oxirene | 1.500 | 1 | 2 |
1.500 | 1 | 3 | ||
CH2CO | Ketene | 1.162 | 2 | 3 |
HOCHNH | hydroxymethylimine | 1.353 | 1 | 2 |
BH3CO | Borane carbonyl | 1.131 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.224 | 2 | 3 |
CH2FOH | fluoromethanol | 1.377 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.207 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.194 | 1 | 3 |
C2H4O | Ethylene oxide | 1.430 | 1 | 2 |
1.430 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.473 | 1 | 2 |
1.473 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.284 | 1 | 2 |
NH2CH2OH | aminomethanol | 1.429 | 2 | 3 |
CH3CH2OH | Ethanol | 1.425 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.409 | 1 | 2 |
1.409 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.172 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.268 | 1 | 2 |
C2H2O2 | Ethanedial | 1.205 | 1 | 5 |
1.205 | 2 | 6 | ||
C3H2O | Propadienal | 1.169 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.411 | 1 | 3 |
CH3NCO | methylisocyante | 1.175 | 3 | 4 |
CH2CHCHO | Acrolein | 1.211 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.354 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.416 | 1 | 3 |
CH3COCH3 | Acetone | 1.212 | 1 | 2 |
CH3CH2CHO | Propanal | 1.208 | 3 | 4 |
C3H7OH | 1-Propanol | 1.426 | 3 | 4 |
C3O2 | Carbon suboxide | 1.164 | 2 | 4 |
1.164 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.187 | 2 | 4 |
1.187 | 3 | 5 | ||
1.376 | 1 | 2 | ||
1.376 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.197 | 2 | 6 |
C3H3NO | Isoxazole | 1.342 | 3 | 5 |
HCOOC2H5 | Ethyl formate | 1.202 | 4 | 5 |
1.447 | 2 | 3 | ||
1.338 | 3 | 4 | ||
C4H10O | Methyl propyl ether | 1.409 | 1 | 2 |
1.413 | 2 | 3 | ||
C3H2O3 | vinylene carbonate | 1.187 | 1 | 2 |
1.370 | 1 | 3 | ||
1.370 | 1 | 4 | ||
1.380 | 3 | 5 | ||
1.380 | 4 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.363 | 1 | 5 |
1.197 | 1 | 6 | ||
1.441 | 4 | 5 | ||
C3H6O3 | 1,3,5-Trioxane | 1.407 | 1 | 4 |
1.407 | 1 | 5 | ||
1.407 | 2 | 4 | ||
1.407 | 2 | 6 | ||
1.407 | 3 | 5 | ||
1.407 | 3 | 6 | ||
C4H8O2 | Ethyl acetate | 1.349 | 2 | 3 |
1.207 | 2 | 4 | ||
1.443 | 3 | 5 | ||
C5H10O | 3-Pentanone | 1.213 | 1 | 2 |
C5H4O2 | furfural | 1.214 | 6 | 7 |
1.350 | 1 | 2 | ||
1.370 | 1 | 4 | ||
C6H12O | Oxepane | 1.418 | 1 | 2 |
1.420 | 1 | 7 | ||
C6H5CHO | benzaldehyde | 1.211 | 7 | 8 |