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/cc-pVTZ
18 | ||||||||||||||||||||||||||||||||||
16 | ||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.05 | 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 |
---|---|
1.272 | 0.112 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO+ | carbon monoxide cation | 1.098 |
Highest value | C2H4O+ | ethylene oxide cation | 1.478 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO | Carbon monoxide | 1.123 | 1 | 2 |
CO+ | carbon monoxide cation | 1.098 | 1 | 2 |
HCO- | formyl anion | 1.230 | 1 | 3 |
HCO | Formyl radical | 1.168 | 1 | 3 |
HCO+ | Formyl cation | 1.099 | 1 | 3 |
H2CO- | formaldehyde anion | 1.291 | 1 | 2 |
H2CO | Formaldehyde | 1.195 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.197 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.409 | 1 | 2 |
CO2 | Carbon dioxide | 1.150 | 1 | 2 |
1.150 | 1 | 3 | ||
NCO | isocyanato radical | 1.158 | 2 | 3 |
OCS | Carbonyl sulfide | 1.143 | 1 | 2 |
OCSe | Carbonyl selenide | 1.138 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.329 | 1 | 2 |
1.166 | 1 | 3 | ||
HCCO | ketenyl radical | 1.156 | 1 | 3 |
HCOOH | Formic acid | 1.330 | 1 | 2 |
1.187 | 1 | 3 | ||
C2H2O | Oxirene | 1.476 | 1 | 2 |
1.476 | 1 | 3 | ||
CH2CO | Ketene | 1.151 | 2 | 3 |
CH3CO | Acetyl radical | 1.170 | 2 | 3 |
HOCHNH | hydroxymethylimine | 1.342 | 1 | 2 |
BH3CO | Borane carbonyl | 1.117 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.218 | 2 | 3 |
CH2FOH | fluoromethanol | 1.367 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.195 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.206 | 1 | 3 |
C2H4O | Ethylene oxide | 1.411 | 1 | 2 |
1.411 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.478 | 1 | 2 |
1.478 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.275 | 1 | 2 |
NH2CH2OH | aminomethanol | 1.409 | 2 | 3 |
CF2O | Carbonic difluoride | 1.160 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.260 | 1 | 2 |
C2H2O2 | Ethanedial | 1.191 | 1 | 5 |
1.191 | 2 | 6 | ||
C3H2O | Propadienal | 1.154 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.393 | 1 | 3 |
CH3NCO | methylisocyante | 1.160 | 3 | 4 |
CH2CHCHO | Acrolein | 1.196 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.340 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.399 | 1 | 3 |
CH3CH2CHO | Propanal | 1.193 | 3 | 4 |
C3H7OH | 1-Propanol | 1.409 | 3 | 4 |
C3O2 | Carbon suboxide | 1.144 | 2 | 4 |
1.144 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.173 | 2 | 4 |
1.173 | 3 | 5 | ||
1.352 | 1 | 2 | ||
1.352 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.182 | 2 | 6 |
C3H3NO | Isoxazole | 1.325 | 3 | 5 |
HCOOC2H5 | Ethyl formate | 1.187 | 4 | 5 |
1.426 | 2 | 3 | ||
1.319 | 3 | 4 | ||
C4H10O | Methyl propyl ether | 1.392 | 1 | 2 |
1.396 | 2 | 3 | ||
C3H2O3 | vinylene carbonate | 1.172 | 1 | 2 |
1.344 | 1 | 3 | ||
1.344 | 1 | 4 | ||
1.368 | 3 | 5 | ||
1.368 | 4 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.340 | 1 | 5 |
1.419 | 4 | 5 | ||
1.182 | 1 | 6 | ||
C3H6O3 | 1,3,5-Trioxane | 1.388 | 1 | 4 |
1.388 | 2 | 4 | ||
1.388 | 3 | 5 | ||
1.388 | 1 | 5 | ||
1.388 | 3 | 6 | ||
1.388 | 2 | 6 | ||
C5H6O | Pentadienal | 1.194 | 1 | 2 |
C5H10O | 3-Pentanone | 1.196 | 1 | 2 |
C6H5CHO | benzaldehyde | 1.191 | 7 | 8 |