National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.1. (XV.A.)

Listing of experimental data for AlF2Cl (Aluminum chloride difluoride)

Other names
Aluminum chloride fluoride;
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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
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
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


Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å


Calculated geometries for AlF2Cl (Aluminum chloride difluoride).

Bond descriptions

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


Atom 1 Atom 2
Al1 Cl2
Al1 F3
Al1 F4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for AlF2Cl (Aluminum chloride difluoride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for AlF2Cl (Aluminum chloride difluoride).

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squib reference DOI
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 10.1351/pac198961061027
VEEL5 M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook -  

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