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 |
QCISD(T)=FULL/6-311+G(3df,2p)
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 |
---|---|
1.308 | 0.204 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.109 |
Highest value | H2COO+ | dioxymethyl cation | 2.250 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.195 | 1 | 2 |
CO | Carbon monoxide | 1.132 | 1 | 2 |
HCO- | formyl anion | 1.243 | 1 | 3 |
HCO | Formyl radical | 1.179 | 1 | 3 |
HCO+ | Formyl cation | 1.109 | 1 | 3 |
H2CO- | formaldehyde anion | 1.289 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.194 | 1 | 2 |
CH3O- | methoxy anion | 1.342 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.247 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.373 | 1 | 2 |
NCO | isocyanato radical | 1.177 | 2 | 3 |
OCS | Carbonyl sulfide | 1.159 | 1 | 2 |
OCSe | Carbonyl selenide | 1.157 | 1 | 2 |
HCCO | ketenyl radical | 1.172 | 1 | 3 |
HCOOH | Formic acid | 1.342 | 1 | 2 |
1.200 | 1 | 3 | ||
C2H2O | Oxirene | 1.494 | 1 | 2 |
1.494 | 1 | 3 | ||
CH2CO | Ketene | 1.163 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.243 | 2 | 5 |
1.269 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.250 | 2 | 5 |
1.256 | 1 | 2 | ||
HOCHNH | hydroxymethylimine | 1.351 | 1 | 2 |
BH3CO | Borane carbonyl | 1.130 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.226 | 2 | 3 |
CH2FOH | fluoromethanol | 1.375 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.209 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.199 | 1 | 3 |
C2H4O | Ethylene oxide | 1.428 | 1 | 2 |
1.428 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.284 | 1 | 2 |
CF2O | Carbonic difluoride | 1.173 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.266 | 1 | 2 |
C2H2O2 | Ethanedial | 1.207 | 1 | 5 |
1.207 | 2 | 6 | ||
C3H2O | Propadienal | 1.168 | 3 | 4 |
CH3NCO | methylisocyante | 1.175 | 3 | 4 |
CH2CHCHO | Acrolein | 1.212 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.352 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.412 | 1 | 3 |
CH3CH2CHO | Propanal | 1.209 | 3 | 4 |
C3H6O | Acetone enol | 1.368 | 2 | 4 |
C3O2 | Carbon suboxide | 1.162 | 2 | 4 |
1.162 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.188 | 2 | 4 |
1.188 | 3 | 5 | ||
1.372 | 1 | 2 | ||
1.372 | 1 | 3 | ||
CH3COCCH | 3-butyn-2-one | 1.213 | 2 | 3 |
C4H10O | Methyl propyl ether | 1.407 | 1 | 2 |
1.410 | 2 | 3 | ||
C3H6O3 | 1,3,5-Trioxane | 1.404 | 1 | 4 |
1.404 | 1 | 5 | ||
1.404 | 2 | 4 | ||
1.404 | 2 | 6 | ||
1.404 | 3 | 5 | ||
1.404 | 3 | 6 | ||
C5H10O | 3-Pentanone | 1.214 | 1 | 2 |