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(T)/daug-cc-pVTZ
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.257 | 0.120 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.114 |
Highest value | C2H2O | Oxirene | 1.504 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.138 | 1 | 2 |
CO | Carbon monoxide | 1.137 | 1 | 2 |
CO+ | carbon monoxide cation | 1.124 | 1 | 2 |
HCO | Formyl radical | 1.185 | 1 | 3 |
HCO+ | Formyl cation | 1.114 | 1 | 3 |
H2CO | Formaldehyde | 1.212 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.201 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.386 | 1 | 2 |
CO2 | Carbon dioxide | 1.168 | 1 | 2 |
1.168 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.163 | 1 | 2 |
OCSe | Carbonyl selenide | 1.161 | 1 | 2 |
HCCO | ketenyl radical | 1.177 | 1 | 3 |
HCOOH | Formic acid | 1.356 | 1 | 2 |
1.198 | 1 | 3 | ||
C2H2O | Oxirene | 1.504 | 1 | 2 |
1.504 | 1 | 3 | ||
CH2CO | Ketene | 1.168 | 2 | 3 |
BH3CO | Borane carbonyl | 1.135 | 2 | 3 |
CH2FOH | fluoromethanol | 1.383 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.214 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.206 | 1 | 3 |
C2H4O | Ethylene oxide | 1.437 | 1 | 2 |
1.437 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.487 | 1 | 2 |
1.487 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.291 | 1 | 2 |
CF2O | Carbonic difluoride | 1.177 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.272 | 1 | 2 |
C3H2O | Propadienal | 1.173 | 3 | 4 |
CH2CHCHO | Acrolein | 1.217 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.359 | 1 | 4 |
CH3CH2CHO | Propanal | 1.215 | 3 | 4 |
C3O2 | Carbon suboxide | 1.168 | 2 | 4 |
1.168 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.193 | 2 | 4 |
1.193 | 3 | 5 | ||
1.379 | 1 | 2 | ||
1.379 | 1 | 3 |