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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 |
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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 |
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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 |
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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) |
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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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