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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-Propene, 2-fluoro-; Propene, 2-fluoro-; 2-Fluoroprop-1-ene; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C3H5F/c1-3(2)4/h1H2,2H3 | NGOCAPPEAVAHQM-UHFFFAOYSA-N | C=C(F)C |
| State | Conformation |
|---|---|
| 1A' | 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 | ||||
| 1 | A' | 3141 | 1971 Cro/Smy:117-124 | ||||||
| 2 | A' | 3059 | |||||||
| 3 | A' | 3012 | |||||||
| 4 | A' | 2942 | |||||||
| 5 | A' | 1687 | |||||||
| 6 | A' | 1448 | |||||||
| 7 | A' | 1429 | |||||||
| 8 | A' | 1401 | |||||||
| 9 | A' | 1270 | |||||||
| 10 | A' | 1008 | |||||||
| 11 | A' | 944 | |||||||
| 12 | A' | 862 | |||||||
| 13 | A' | 404 | |||||||
| 14 | A' | 352 | |||||||
| 15 | A" | 2975 | |||||||
| 16 | A" | 1448 | |||||||
| 17 | A" | 1048 | |||||||
| 18 | A" | 846 | |||||||
| 19 | A" | 629 | |||||||
| 20 | A" | 472 | |||||||
| 21 | A" | 191 | |||||||
| 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 |
| C-C | 1 |
| C-F | 1 |
| H-C | 5 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | C2 |
| C1 | H5 |
| C1 | H6 |
| C2 | C3 |
| C2 | F4 |
| C3 | H7 |
| C3 | H8 |
| C3 | H9 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1A' | 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 | 1A' | Cs | True | Cs | 2 | 3 | |||||
| squib | reference | DOI |
|---|
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