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 |
B2PLYP=FULLultrafine/cc-pVDZ
40 | ||||||||||||||||||||||||||||||||||||||||
35 | ||||||||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.311 | 0.148 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.116 |
Highest value | H2COO | Dioxymethyl radical | 2.250 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCO | Formyl radical | 1.185 | 1 | 3 |
HCO+ | Formyl cation | 1.116 | 1 | 3 |
COH | Hydroxymethylidyne | 1.283 | 1 | 2 |
H2CO- | formaldehyde anion | 1.298 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.195 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.252 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.341 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.361 | 1 | 2 |
CO2 | Carbon dioxide | 1.171 | 1 | 2 |
1.171 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.168 | 1 | 2 |
OCSe | Carbonyl selenide | 1.167 | 1 | 2 |
HCCO | ketenyl radical | 1.179 | 1 | 3 |
HFCO | formyl fluoride | 1.186 | 1 | 2 |
HFCO+ | formyl fluoride cation | 1.246 | 1 | 2 |
HCOOH | Formic acid | 1.347 | 1 | 2 |
1.205 | 1 | 3 | ||
C2H2O | Oxirene | 1.511 | 1 | 2 |
1.511 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.390 | 1 | 4 |
1.390 | 1 | 5 | ||
CH2CO | Ketene | 1.171 | 2 | 3 |
CH2CO+ | Ketene cation | 1.134 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.250 | 2 | 5 |
1.280 | 1 | 2 | ||
BH3CO | Borane carbonyl | 1.140 | 2 | 3 |
CH2FOH | fluoromethanol | 1.378 | 1 | 3 |
CH3OCl | methyl hypochlorite | 1.425 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.212 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.203 | 1 | 3 |
C2H4O | Ethylene oxide | 1.432 | 1 | 2 |
1.432 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.478 | 1 | 2 |
1.478 | 1 | 3 | ||
CH3OCH3 | Dimethyl ether | 1.408 | 1 | 2 |
1.408 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.179 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.271 | 1 | 2 |
CCl2O | Phosgene | 1.182 | 1 | 2 |
C2H2O2 | Ethanedial | 1.212 | 1 | 5 |
1.212 | 2 | 6 | ||
C3H2O | Propadienal | 1.176 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.410 | 1 | 3 |
CH3NCO | methylisocyante | 1.182 | 3 | 4 |
CH3ONO | Methyl nitrite | 1.437 | 1 | 2 |
CH2FCHO | Fluoroacetaldehyde | 1.210 | 2 | 3 |
CH2ClCHO | chloroacetaldehyde | 1.209 | 2 | 4 |
NH2CONH2 | Urea | 1.223 | 1 | 2 |
CH3COOH | Acetic acid | 1.211 | 2 | 3 |
1.357 | 2 | 7 | ||
CH2CHCHO | Acrolein | 1.216 | 1 | 4 |
CH3OCHO | methyl formate | 1.439 | 1 | 2 |
1.207 | 3 | 4 | ||
1.345 | 2 | 3 | ||
CHOCH2OH | hydroxy acetaldehyde | 1.398 | 1 | 3 |
1.216 | 2 | 4 | ||
HCONHCH3 | N-methylformamide | 1.223 | 1 | 2 |
CH2FCH2OH | 2-fluoroethanol | 1.414 | 1 | 3 |
CH3COCH3 | Acetone | 1.217 | 1 | 2 |
CH3CHOHCH3 | Isopropyl alcohol | 1.428 | 1 | 4 |
C3H7OH | 1-Propanol | 1.423 | 3 | 4 |
C3O2 | Carbon suboxide | 1.173 | 2 | 4 |
1.173 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.194 | 2 | 4 |
1.194 | 3 | 5 | ||
1.380 | 1 | 2 | ||
1.380 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.206 | 2 | 6 |
C3H3NO | Isoxazole | 1.346 | 3 | 5 |
C4H4O | Furan | 1.364 | 1 | 2 |
1.364 | 1 | 3 | ||
C3H6O3 | 1,3,5-Trioxane | 1.409 | 1 | 4 |
1.409 | 1 | 5 | ||
1.409 | 2 | 4 | ||
1.409 | 2 | 6 | ||
1.409 | 3 | 5 | ||
1.409 | 3 | 6 | ||
C4H8O2 | Ethyl acetate | 1.355 | 2 | 3 |
1.212 | 2 | 4 | ||
1.445 | 3 | 5 | ||
C5H4O2 | furfural | 1.219 | 6 | 7 |
1.355 | 1 | 2 | ||
1.372 | 1 | 4 | ||
C6H12O | Oxepane | 1.418 | 1 | 2 |
1.423 | 1 | 7 | ||
C6H5CHO | benzaldehyde | 1.217 | 7 | 8 |