Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CISD/6-311+G(3df,2p)
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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 |
---|---|
1.289 | 0.183 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO+ | carbon monoxide cation | 1.095 |
Highest value | H2COO+ | dioxymethyl cation | 2.214 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.178 | 1 | 2 |
CO | Carbon monoxide | 1.120 | 1 | 2 |
CO+ | carbon monoxide cation | 1.095 | 1 | 2 |
HCO- | formyl anion | 1.229 | 1 | 3 |
HCO | Formyl radical | 1.165 | 1 | 3 |
HCO+ | Formyl cation | 1.096 | 1 | 3 |
H2CO- | formaldehyde anion | 1.278 | 1 | 2 |
H2CO | Formaldehyde | 1.193 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.193 | 1 | 2 |
CH3O- | methoxy anion | 1.334 | 1 | 2 |
CH2OH+ | hydroxymethyl cation | 1.236 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.401 | 1 | 2 |
CO2 | Carbon dioxide | 1.148 | 1 | 2 |
1.148 | 1 | 3 | ||
NCO | isocyanato radical | 1.155 | 2 | 3 |
OCS | Carbonyl sulfide | 1.141 | 1 | 2 |
OCSe | Carbonyl selenide | 1.137 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.324 | 1 | 2 |
1.164 | 1 | 3 | ||
HCCO | ketenyl radical | 1.165 | 1 | 3 |
HCOOH | Formic acid | 1.327 | 1 | 2 |
1.186 | 1 | 3 | ||
C2H2O | Oxirene | 1.471 | 1 | 2 |
1.471 | 1 | 3 | ||
CH2CO | Ketene | 1.148 | 2 | 3 |
H2COO | Dioxymethyl radical | 2.207 | 2 | 5 |
1.223 | 1 | 2 | ||
H2COO+ | dioxymethyl cation | 2.214 | 2 | 5 |
1.235 | 1 | 2 | ||
HOCHNH | hydroxymethylimine | 1.339 | 1 | 2 |
BH3CO | Borane carbonyl | 1.114 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.215 | 2 | 3 |
CH2FOH | fluoromethanol | 1.365 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.193 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.202 | 1 | 3 |
C2H4O | Ethylene oxide | 1.409 | 1 | 2 |
1.409 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.473 | 1 | 2 |
1.473 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.272 | 1 | 2 |
NH2CH2OH | aminomethanol | 1.408 | 2 | 3 |
CF2O | Carbonic difluoride | 1.158 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.257 | 1 | 2 |
C2H2O2 | Ethanedial | 1.188 | 1 | 5 |
1.188 | 2 | 6 | ||
C3H2O | Propadienal | 1.151 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.391 | 1 | 3 |
CH3NCO | methylisocyante | 1.159 | 3 | 4 |
CH2CHCHO | Acrolein | 1.194 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.338 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.397 | 1 | 3 |
CH3CH2CHO | Propanal | 1.192 | 3 | 4 |
C3H6O | Acetone enol | 1.354 | 2 | 4 |
C3H7OH | 1-Propanol | 1.408 | 3 | 4 |
C3O2 | Carbon suboxide | 1.141 | 2 | 4 |
1.141 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.171 | 2 | 4 |
1.171 | 3 | 5 | ||
1.350 | 1 | 2 | ||
1.350 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.180 | 2 | 6 |
C3H3NO | Isoxazole | 1.322 | 3 | 5 |
CH3COCCH | 3-butyn-2-one | 1.193 | 2 | 3 |
HCOOC2H5 | Ethyl formate | 1.425 | 2 | 3 |
1.186 | 4 | 5 | ||
1.316 | 3 | 4 | ||
C3H2O3 | vinylene carbonate | 1.171 | 1 | 2 |
1.342 | 1 | 3 | ||
1.342 | 1 | 4 | ||
1.366 | 3 | 5 | ||
1.366 | 4 | 6 | ||
C3H6O3 | 1,3,5-Trioxane | 1.386 | 1 | 4 |
1.386 | 1 | 5 | ||
1.386 | 2 | 4 | ||
1.386 | 2 | 6 | ||
1.386 | 3 | 5 | ||
1.386 | 3 | 6 | ||
C5H6O | Pentadienal | 1.193 | 1 | 2 |
C5H10O | 3-Pentanone | 1.194 | 1 | 2 |