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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Experimental > One molecule all properties | |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C2H3O/c1-2-3/h2H,1H2 | FATAVLOOLIRUNA-UHFFFAOYSA-N | [CH2]C=O |
| State | Conformation |
|---|---|
| 2A" | CS |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 3 | A' | 2828 | webbook | CH stretch | |||||
| 4 | A' | 1528 | webbook | CCO stretch | |||||
| 5 | A' | 1486 | webbook | CH2 scissors | |||||
| 6 | A' | 1376 | webbook | OCH deform | |||||
| 7 | A' | 1143 | webbook | CC stretch | |||||
| 8 | A' | 957 | webbook | CC stretch | |||||
| 9 | A' | 500 | webbook | CCO bend | |||||
| 10 | A" | 703 | webbook | CHO wag | |||||
| 11 | A" | 557 | webbook | CH2 wag | |||||
| 12 | A" | 404 | webbook | Torsion | |||||
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group Cs
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| Atom | x (Å) | y (Å) | z (Å) |
|---|
Bond descriptions
| Bond Type | Count |
|---|---|
| C-C | 1 |
| H-C | 3 |
| C=O | 1 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | H2 |
| C1 | C3 |
| C1 | O4 |
| C3 | H5 |
| C3 | H6 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 2 | 2A" |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 10.850 | webbook |
| Electron Affinity | unc. | reference |
|---|---|---|
| 1.825 | 0.001 | 2002Rie/Tsc:231 |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 2A" | Cs | True | Cs | 2 | 3 | ||||||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 2A" | Cs | True | Cs | 2 | 3 | |||||
| squib | reference | DOI |
|---|---|---|
| 2002Rie/Tsc:231 | JC Rienstra-Kiracofe, GS Tschumper, HF Schaefer III, S Nandi, GB Ellison "Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations" Chemical Reviews 2002, 102, 231-282 | 10.1021/cr990044u |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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