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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/C2H2/c1-2/h1H2 | SNVLJLYUUXKWOJ-UHFFFAOYSA-N | [C]=C |
| State | Conformation |
|---|---|
| 1A1 | C2V |
| 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 | ||||
| 1 | A1 | 3025 | webbook | ||||||
| 2 | A1 | 1635 | webbook | ||||||
| 3 | A1 | 1165 | webbook | ||||||
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group C2v
| 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 |
|---|---|
| H-C | 2 |
| C=C | 1 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | C2 |
| C1 | H3 |
| C1 | H4 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A1 |
| Electron Affinity | unc. | reference |
|---|---|---|
| 0.490 | 0.006 | 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 | 1A1 | C2v | True | C2v | 1 | 2 | ||||||
| 2 | 1 | 3B2 | C2v | True | C2v | 1 | 2 | ||||||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1A1 | C2v | True | C2v | 1 | 2 | |||||
| 2 | 1 | 3B2 | C2v | True | C2v | 1 | 2 | |||||
| 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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