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 CH2FCl (fluorochloromethane)

Other names
Methane, chlorofluoro-; Chlorofluoromethane; Freon 31; Monochloromonofluoromethane; R 31;
InChI=1S/CH2ClF/c2-1-3/h1H2 XWCDCDSDNJVCLO-UHFFFAOYSA-N 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


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


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).

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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 (  

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