return to home page

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

Listing of experimental data for CH2FCl (fluorochloromethane)

Other names
Methane, chlorofluoro-; Chlorofluoromethane; Freon 31; Monochloromonofluoromethane; R 31;
INChI SMILES IUPAC name
InChI=1/CH2ClF/c2-1-3/h1H2 ClCF Chlorofluoromethane
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 -261.92   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 264.41   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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 A' 2993 1950Ply/Lam:204      
2 A' 1468        
3 A' 1351        
4 A' 1068        
5 A' 760        
6 A' 385        
7 A" 3048        
8 A" 1236        
9 A" 1000        

vibrational zero-point energy: 6654.5 cm-1
Calculated vibrational frequencies for CH2FCl (fluorochloromethane).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
1.39467 0.19066 0.17328 1995Bla/Les:397

Calculated rotational constants for CH2FCl (fluorochloromethane).

Product of moments of inertia moments of inertia
103966.1amu3Å6   4.76057796457406E-115gm3 cm6

Geometric Data
picture of fluorochloromethane

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
rCH 1.090 0.010 1 4 1995Bla/Les:397 rs
rCCl 1.762 0.000 1 3 1995Bla/Les:397 rs
rCF 1.370 0.001 1 2 1995Bla/Les:397 rs
aHCH 110.4 50 4 1 5 1995Bla/Les:397
aFCCl 110.1 0.5 2 1 3 1995Bla/Les:397
aHCCl 109.4 3 3 1 4 1995Bla/Les:397

Cartesians
Atom x (Å) y (Å) z (Å)
C1 -0.5491 -0.6332 0.0000
F2 -1.5160 0.3370 0.0000
Cl3 1.0506 0.1057 0.0000
H4 -0.6700 -1.2428 0.8935
H5 -0.6700 -1.2428 -0.8935

Atom - Atom Distances bond lengths
Distances in Å
  C1 F2 Cl3 H4 H5
C1   1.36981.76211.08841.0884
F2 1.3698   2.57702.00252.0025
Cl3 1.76212.5770   2.36162.3616
H4 1.08842.00252.3616   1.7870
H5 1.08842.00252.36161.7870  

Calculated geometries for CH2FCl (fluorochloromethane).

Experimental Bond Angles (degrees) from cartesians bond angles
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 C1 Cl3 110.109 F2 C1 H4 108.560
F2 C1 H5 108.560 Cl3 C1 H4 109.615
Cl3 C1 H5 109.615 H4 C1 H5 110.363

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

Connectivity
Atom 1 Atom 2
C1 F2
C1 Cl3
C1 H4
C1 H5

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
11.740       webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
1.820 NSRDS-NBS10  

Calculated electric dipole moments for CH2FCl (fluorochloromethane).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for CH2FCl (fluorochloromethane).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
squib reference DOI
1950Ply/Lam:204 EK Plyler, MA Lamb "Infrared Spectrum of Chlorofluoromethane" J. Research of the National Bureau of Standards 45(3) 1950 204-208  
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  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext