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Experimental data for AlF2Cl (Aluminum chloride difluoride)

22 02 02 11 45
Other names
Aluminum chloride fluoride;
INChI INChIKey SMILES IUPAC name
InChI=1S/Al.ClH.2FH/h;3*1H/q+3;;;/p-3 AAYWCFPMITZDSH-UHFFFAOYSA-K F[Al](Cl)F
State Conformation
1A1 C2V
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 -999.13 7.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -996.00 7.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 298.13   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 14.83   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 65.54   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
1 A1 820   Gurvich      
2 A1 500   Gurvich      
3 A1 250   Gurvich      
4 B1 260   Gurvich      
5 B2 900   Gurvich      
6 B2 200   VEEL5      

vibrational zero-point energy: 1465.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for AlF2Cl (Aluminum chloride difluoride).
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 AlF2Cl (Aluminum chloride difluoride).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Aluminum chloride difluoride

Point Group C2v


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
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