Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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TPSSh/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 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.304 | 0.112 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.105 |
Highest value | C2H2O | Oxirene | 1.498 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO+ | carbon monoxide cation | 1.114 | 1 | 2 |
HCO- | formyl anion | 1.234 | 1 | 3 |
HCO | Formyl radical | 1.176 | 1 | 3 |
HCO+ | Formyl cation | 1.105 | 1 | 3 |
H2CO- | formaldehyde anion | 1.300 | 1 | 2 |
H2CO | Formaldehyde | 1.202 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.192 | 1 | 2 |
CH3OH | Methyl alcohol | 1.423 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.369 | 1 | 2 |
CO2 | Carbon dioxide | 1.163 | 1 | 2 |
1.163 | 1 | 3 | ||
NCO | isocyanato radical | 1.178 | 2 | 3 |
OCS | Carbonyl sulfide | 1.160 | 1 | 2 |
OCSe | Carbonyl selenide | 1.157 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.345 | 1 | 2 |
1.181 | 1 | 3 | ||
HCCO | ketenyl radical | 1.173 | 1 | 3 |
HCOOH | Formic acid | 1.347 | 1 | 2 |
1.201 | 1 | 3 | ||
C2H2O | Oxirene | 1.498 | 1 | 2 |
1.498 | 1 | 3 | ||
CH2CO | Ketene | 1.163 | 2 | 3 |
HOCHNH | hydroxymethylimine | 1.356 | 1 | 2 |
BH3CO | Borane carbonyl | 1.133 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.226 | 2 | 3 |
CH2FOH | fluoromethanol | 1.380 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.207 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.200 | 1 | 3 |
C2H4O | Ethylene oxide | 1.430 | 1 | 2 |
1.430 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.468 | 1 | 2 |
1.468 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.287 | 1 | 2 |
NH2CH2OH | aminomethanol | 1.435 | 2 | 3 |
CH3CH2OH | Ethanol | 1.430 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.413 | 1 | 2 |
1.413 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.174 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.267 | 1 | 2 |
C2H2O2 | Ethanedial | 1.206 | 1 | 5 |
1.206 | 2 | 6 | ||
C3H2O | Propadienal | 1.170 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.416 | 1 | 3 |
CH3NCO | methylisocyante | 1.175 | 3 | 4 |
CH2CHCHO | Acrolein | 1.212 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.357 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.420 | 1 | 3 |
CH3COCH3 | Acetone | 1.213 | 1 | 2 |
CH3CH2CHO | Propanal | 1.208 | 3 | 4 |
C3H7OH | 1-Propanol | 1.431 | 3 | 4 |
C3O2 | Carbon suboxide | 1.163 | 2 | 4 |
1.163 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.188 | 2 | 4 |
1.188 | 3 | 5 | ||
1.379 | 1 | 2 | ||
1.379 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.197 | 2 | 6 |
C3H3NO | Isoxazole | 1.342 | 3 | 5 |
C4H4O | Furan | 1.363 | 1 | 2 |
1.363 | 1 | 3 | ||
HCOOC2H5 | Ethyl formate | 1.203 | 4 | 5 |
1.454 | 2 | 3 | ||
1.339 | 3 | 4 | ||
C4H10O | Methyl propyl ether | 1.413 | 1 | 2 |
1.419 | 2 | 3 | ||
C3H2O3 | vinylene carbonate | 1.189 | 1 | 2 |
1.372 | 1 | 3 | ||
1.372 | 1 | 4 | ||
1.382 | 3 | 5 | ||
1.382 | 4 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.444 | 4 | 5 |
1.365 | 1 | 5 | ||
1.199 | 1 | 6 | ||
C3H6O3 | 1,3,5-Trioxane | 1.412 | 1 | 4 |
1.412 | 2 | 4 | ||
1.412 | 1 | 5 | ||
1.412 | 3 | 5 | ||
1.412 | 3 | 6 | ||
1.412 | 2 | 6 | ||
C4H8O2 | Ethyl acetate | 1.352 | 2 | 3 |
1.208 | 2 | 4 | ||
1.449 | 3 | 5 | ||
C5H10O | 3-Pentanone | 1.214 | 1 | 2 |
C5H4O2 | furfural | 1.216 | 6 | 7 |
1.350 | 1 | 2 | ||
1.375 | 1 | 4 | ||
C6H12O | Oxepane | 1.422 | 1 | 2 |
1.425 | 1 | 7 | ||
C6H5CHO | benzaldehyde | 1.213 | 7 | 8 |