Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/daug-cc-pVDZ
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.279 | 0.118 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.119 |
Highest value | C2H2O | Oxirene | 1.516 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO | Carbon monoxide | 1.143 | 1 | 2 |
CO+ | carbon monoxide cation | 1.129 | 1 | 2 |
HCO | Formyl radical | 1.190 | 1 | 3 |
HCO+ | Formyl cation | 1.119 | 1 | 3 |
H2CO | Formaldehyde | 1.217 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.211 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.408 | 1 | 2 |
CO2 | Carbon dioxide | 1.172 | 1 | 2 |
1.172 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.167 | 1 | 2 |
OCSe | Carbonyl selenide | 1.164 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.358 | 1 | 2 |
1.190 | 1 | 3 | ||
HCCO | ketenyl radical | 1.180 | 1 | 3 |
HCOOH | Formic acid | 1.363 | 1 | 2 |
1.204 | 1 | 3 | ||
C2H2O | Oxirene | 1.516 | 1 | 2 |
1.516 | 1 | 3 | ||
CH2CO | Ketene | 1.174 | 2 | 3 |
BH3CO | Borane carbonyl | 1.139 | 2 | 3 |
CH2FOH | fluoromethanol | 1.388 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.220 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.216 | 1 | 3 |
C2H4O | Ethylene oxide | 1.446 | 1 | 2 |
1.446 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.508 | 1 | 2 |
1.508 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.298 | 1 | 2 |
CF2O | Carbonic difluoride | 1.182 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.278 | 1 | 2 |
C2H2O2 | Ethanedial | 1.217 | 1 | 5 |
1.217 | 2 | 6 | ||
C3H2O | Propadienal | 1.176 | 3 | 4 |
CH3NCO | methylisocyante | 1.184 | 3 | 4 |
CH2CHCHO | Acrolein | 1.222 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.367 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.427 | 1 | 3 |
CH3CH2CHO | Propanal | 1.220 | 3 | 4 |
C3H7OH | 1-Propanol | 1.439 | 3 | 4 |
C3O2 | Carbon suboxide | 1.171 | 2 | 4 |
1.171 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.199 | 2 | 4 |
1.199 | 3 | 5 | ||
1.386 | 1 | 2 | ||
1.386 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.355 | 3 | 5 |
C3H2O3 | vinylene carbonate | 1.197 | 1 | 2 |
1.377 | 1 | 3 | ||
1.377 | 1 | 4 | ||
1.396 | 3 | 5 | ||
1.396 | 4 | 6 | ||
C6H5CHO | benzaldehyde | 1.222 | 7 | 8 |