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Experimental data for H2F2 (Hydrogen fluoride dimer)

22 02 02 11 45
Other names
Hydrogen fluoride dimer;
INChI INChIKey SMILES IUPAC name
InChI=1S/F2H2/c1-3-2/h1H WGRFAFFYKGIUGZ-UHFFFAOYSA-N F.F
State Conformation
1Ag 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
Hfg(298.15K) enthalpy of formation -569.92 4.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -566.50 4.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 260.90   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 13.87   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 58.13   J K-1 mol-1 Gurvich
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

Calculated vibrational frequencies for H2F2 (Hydrogen fluoride dimer).
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 H2F2 (Hydrogen fluoride dimer).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Hydrogen fluoride dimer

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
rFF 2.780   2 4 1998Kuc r0 value
aHFF 117 3 2 4 1998Kuc
aHFF 10 1 4 2 1998Kuc

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for H2F2 (Hydrogen fluoride dimer).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-F 2
H..F 1

Connectivity
Atom 1 Atom 2
H1 F2
H1 F4
F2 H3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Ag
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 1Ag 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 H2F2 (Hydrogen fluoride dimer).
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 1Ag Cs True       Cs 2 3

Calculated electric quadrupole moments for H2F2 (Hydrogen fluoride dimer).

References
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squib reference DOI
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 10.1007/978-3-642-45748-7 
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  

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