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Experimental data for CH2CFCH3 (2-fluoropropene)

22 02 02 11 45
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
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
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          

vibrational zero-point energy: 15284.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CH2CFCH3 (2-fluoropropene).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for CH2CFCH3 (2-fluoropropene).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of 2-fluoropropene

Point Group Cs


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for CH2CFCH3 (2-fluoropropene).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C=C 1
C-C 1
C-F 1
H-C 5

Connectivity
Atom 1 Atom 2
C1 C2
C1 H5
C1 H6
C2 C3
C2 F4
C3 H7
C3 H8
C3 H9
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
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
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for CH2CFCH3 (2-fluoropropene).
Electric quadrupole moment quadrupole
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

Calculated electric quadrupole moments for CH2CFCH3 (2-fluoropropene).

References
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