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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 | |
| Other names |
|---|
| 1,2-Propadien-1-ylidene, 3-oxo-; 3-Oxo-1,2-propadien-1-ylidene; 3-Oxo-1,2-propadienylidene; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C3O/c1-2-3-4 | [C]#C[C]=O |
| State | Conformation |
|---|---|
| 1Σ | C*V |
| 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 | Σ | 2257 | webbook | ||||||
| 2 | Σ | 1907 | |||||||
| 3 | Σ | 935 | |||||||
| 4 | Π | 581 | |||||||
| 5 | Π | 109 | |||||||
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group C∞v
| 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 |
| C-C | 1 |
| C=O | 1 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | C2 |
| C2 | C2 |
| C3 | O4 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1Σ |
| Electron Affinity | unc. | reference |
|---|---|---|
| 1.237 | 0.003 | 2009Gar/Yac:054312 |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1Σ | C∞v | True | C∞v | 1 | 1 | ||||||
| 2 | 1 | 3A' | 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 | 1Σ | C∞v | True | C∞v | 1 | 1 | |||||
| 2 | 1 | 3A' | Cs | True | Cs | 2 | 3 | |||||
| squib | reference | DOI |
|---|---|---|
| 2009Gar/Yac:054312 | E Garand, TI Yacovitch, DM Neumark "Slow photoelectron velocit-map imaging spectrsocopy of C3O- and C3S-" Journal of Chemical Physics 131, 054312 (2009) | 10.1063/1.3200927 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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