Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Other names |
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1-Propene, 2-fluoro-; Propene, 2-fluoro-; 2-Fluoroprop-1-ene; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C3H5F/c1-3(2)4/h1H2,2H3 | NGOCAPPEAVAHQM-UHFFFAOYSA-N | C=C(F)C |
State | Conformation |
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1A' | CS |
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 | 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 |
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Product of moments of inertia | ||||
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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) |
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Bond descriptions
Bond Type | Count |
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C=C | 1 |
C-C | 1 |
C-F | 1 |
H-C | 5 |
Atom 1 | Atom 2 |
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C1 | C2 |
C1 | H5 |
C1 | H6 |
C2 | C3 |
C2 | F4 |
C3 | H7 |
C3 | H8 |
C3 | H9 |
Energy (cm-1) | Degeneracy | reference | description |
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State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
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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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