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Experimental data for CHFCl2 (fluorodichloromethane)

22 02 02 11 45
Other names
Methane, dichlorofluoro-; Dichlorofluoromethane; Dichloromonofluoromethane; Freon 21; Genetron 21; Monofluorodichloromethane; R 21;
INChI INChIKey SMILES IUPAC name
InChI=1S/CHCl2F/c2-1(3)4/h1H UMNKXPULIDJLSU-UHFFFAOYSA-N FC(Cl)Cl Dichlorofluoromethane
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
Hfg(298.15K) enthalpy of formation -283.26   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 293.25   J K-1 mol-1 webbook
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' 3025   2004Alb/Alb:385-394       CH stretch
2 A' 1312           CH bend
3 A' 1079           CF stretch
4 A' 744           CCl2 s-str
5 A' 458           CF ip bend
6 A' 277           CCl2 scissors
7 A" 1239           CH oop bend
8 A" 807           CCl2 a-str
9 A" 367           CF oop bend

vibrational zero-point energy: 4654.9 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CHFCl2 (fluorodichloromethane).
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 CHFCl2 (fluorodichloromethane).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of fluorodichloromethane

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 CHFCl2 (fluorodichloromethane).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
C1 H2
C1 F3
C1 Cl4
C1 Cl5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
11.750 0.020     webbook
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       1.290 NSRDS-NBS10 DT 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 CHFCl2 (fluorodichloromethane).
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 CHFCl2 (fluorodichloromethane).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
6.611   1998Gus/Rui:163

Calculated electric dipole polarizability for CHFCl2 (fluorodichloromethane).

References
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squib reference DOI
1998Gus/Rui:163 M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 10.1016/S0022-2860(97)00292-5
2004Alb/Alb:385-394 S Albert, KK Albert, M Quack "Rovibrational analysis of the n4 and n5 + n9 bands of CHCl2F" J. Mol. Struct. 695–696 (2004) 385–394 10.1016/j.molstruc.2003.12.047
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 10.6028/NBS.NSRDS.10
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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