Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CID/cc-pVDZ
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 |
---|---|
1.283 | 0.113 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO+ | carbon monoxide cation | 1.097 |
Highest value | C2H2O | Oxirene | 1.489 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO | Carbon monoxide | 1.130 | 1 | 2 |
CO+ | carbon monoxide cation | 1.097 | 1 | 2 |
HCO- | formyl anion | 1.228 | 1 | 3 |
HCO | Formyl radical | 1.174 | 1 | 3 |
HCO+ | Formyl cation | 1.105 | 1 | 3 |
H2CO- | formaldehyde anion | 1.294 | 1 | 2 |
H2CO | Formaldehyde | 1.201 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.205 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.423 | 1 | 2 |
CO2 | Carbon dioxide | 1.158 | 1 | 2 |
1.158 | 1 | 3 | ||
NCO | isocyanato radical | 1.163 | 2 | 3 |
OCS | Carbonyl sulfide | 1.150 | 1 | 2 |
OCSe | Carbonyl selenide | 1.147 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.339 | 1 | 2 |
1.174 | 1 | 3 | ||
HCCO | ketenyl radical | 1.160 | 1 | 3 |
HCOOH | Formic acid | 1.337 | 1 | 2 |
1.194 | 1 | 3 | ||
C2H2O | Oxirene | 1.489 | 1 | 2 |
1.489 | 1 | 3 | ||
CH2CO | Ketene | 1.159 | 2 | 3 |
CH3CO | Acetyl radical | 1.177 | 2 | 3 |
HOCHNH | hydroxymethylimine | 1.349 | 1 | 2 |
BH3CO | Borane carbonyl | 1.123 | 2 | 3 |
CH2COH+ | ketene, protonated | 1.225 | 2 | 3 |
CH2FOH | fluoromethanol | 1.372 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.201 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.214 | 1 | 3 |
C2H4O | Ethylene oxide | 1.416 | 1 | 2 |
1.416 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.486 | 1 | 2 |
1.486 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.281 | 1 | 2 |
NH2CH2OH | aminomethanol | 1.411 | 2 | 3 |
CF2O | Carbonic difluoride | 1.167 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.264 | 1 | 2 |
C2H2O2 | Ethanedial | 1.198 | 1 | 5 |
1.198 | 2 | 6 | ||
C3H2O | Propadienal | 1.159 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.397 | 1 | 3 |
CH3NCO | methylisocyante | 1.167 | 3 | 4 |
CH2CHCHO | Acrolein | 1.202 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.347 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.403 | 1 | 3 |
CH3CH2CHO | Propanal | 1.200 | 3 | 4 |
C3H7OH | 1-Propanol | 1.412 | 3 | 4 |
C3O2 | Carbon suboxide | 1.153 | 2 | 4 |
1.153 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.180 | 2 | 4 |
1.180 | 3 | 5 | ||
1.361 | 1 | 2 | ||
1.361 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.189 | 2 | 6 |
C3H3NO | Isoxazole | 1.332 | 3 | 5 |
HCOOC2H5 | Ethyl formate | 1.432 | 2 | 3 |
1.193 | 4 | 5 | ||
1.329 | 3 | 4 | ||
C4H10O | Methyl propyl ether | 1.397 | 1 | 2 |
1.401 | 2 | 3 | ||
C3H2O3 | vinylene carbonate | 1.179 | 1 | 2 |
1.353 | 1 | 3 | ||
1.353 | 1 | 4 | ||
1.374 | 3 | 5 | ||
1.374 | 4 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.424 | 4 | 5 |
1.350 | 1 | 5 | ||
1.188 | 1 | 6 | ||
C3H6O3 | 1,3,5-Trioxane | 1.394 | 1 | 4 |
1.394 | 2 | 4 | ||
1.394 | 1 | 5 | ||
1.394 | 3 | 5 | ||
1.394 | 3 | 6 | ||
1.394 | 2 | 6 | ||
C5H6O | Pentadienal | 1.201 | 1 | 2 |
C6H12O | Oxepane | 1.403 | 1 | 2 |
1.407 | 1 | 7 | ||
C6H5CHO | benzaldehyde | 1.199 | 7 | 8 |