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 |
MP4/6-311+G(3df,2p)
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.00 | 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 |
---|---|
1.327 | 0.196 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO+ | carbon monoxide cation | 1.098 |
Highest value | H2COO | Dioxymethyl radical | 2.250 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.192 | 1 | 2 |
CO | Carbon monoxide | 1.143 | 1 | 2 |
CO+ | carbon monoxide cation | 1.098 | 1 | 2 |
HCO- | formyl anion | 1.250 | 1 | 3 |
H2CO- | formaldehyde anion | 1.290 | 1 | 2 |
H2CO | Formaldehyde | 1.213 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.197 | 1 | 2 |
CH3O- | methoxy anion | 1.348 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.251 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.378 | 1 | 2 |
CO2 | Carbon dioxide | 1.173 | 1 | 2 |
1.173 | 1 | 3 | ||
NCO | isocyanato radical | 1.167 | 2 | 3 |
OCS | Carbonyl sulfide | 1.174 | 1 | 2 |
OCSe | Carbonyl selenide | 1.174 | 1 | 2 |
HCCO | ketenyl radical | 1.169 | 1 | 3 |
HCOOH | Formic acid | 1.348 | 1 | 2 |
1.206 | 1 | 3 | ||
C2H2O | Oxirene | 1.506 | 1 | 2 |
1.506 | 1 | 3 | ||
CH2CO | Ketene | 1.173 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.250 | 2 | 5 |
1.298 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.246 | 2 | 5 |
1.257 | 1 | 2 | ||
HOCHNH | hydroxymethylimine | 1.356 | 1 | 2 |
CH2COH+ | ketene, protonated | 1.229 | 2 | 3 |
CH2FOH | fluoromethanol | 1.380 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.216 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.204 | 1 | 3 |
C2H4O | Ethylene oxide | 1.437 | 1 | 2 |
1.437 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.486 | 1 | 2 |
1.486 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.288 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.273 | 1 | 2 |
C3H2O | Propadienal | 1.179 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.413 | 1 | 3 |
CH3NCO | methylisocyante | 1.185 | 3 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.357 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.418 | 1 | 3 |
CH3CH2CHO | Propanal | 1.216 | 3 | 4 |
C3H6O | Acetone enol | 1.373 | 2 | 4 |
C3O2 | Carbon suboxide | 1.178 | 2 | 4 |
1.178 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.195 | 2 | 4 |
1.195 | 3 | 5 | ||
1.380 | 1 | 2 | ||
1.380 | 1 | 3 | ||
CH3COCCH | 3-butyn-2-one | 1.221 | 2 | 3 |
C4H10O | Methyl propyl ether | 1.413 | 1 | 2 |
1.416 | 2 | 3 | ||
C3H2O3 | vinylene carbonate | 1.194 | 1 | 2 |
1.373 | 1 | 3 | ||
1.373 | 1 | 4 | ||
1.383 | 3 | 5 | ||
1.383 | 4 | 6 | ||
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 | ||
C5H6O | Pentadienal | 1.222 | 1 | 2 |
C5H10O | 3-Pentanone | 1.221 | 1 | 2 |