National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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.3. (XII.A.1.)

Listing of experimental geometry data for CHF2Cl (difluorochloromethane)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.34139 0.16215 0.11700
Rotational Constants from 1993Caz/Cot:127
Calculated rotational constants for CHF2Cl (difluorochloromethane).

Point Group Cs

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCCl 1.747 1 3 1976Hellwege(II/7) r0
rCF 1.350 1 4 1976Hellwege(II/7) r0
rCH 1.090 1 2 1976Hellwege(II/7) assumed
aFCF 107 4 1 5 1976Hellwege(II/7) a0
aFCCl 110.1 3 1 4 1976Hellwege(II/7) a0
aHCCl 110.74 2 1 3 1986Mag/Gou:705
aHCF 108.99 2 1 4 1986Mag/Gou:705
picture of difluorochloromethane

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 2
C-Cl 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for CHF2Cl (difluorochloromethane).
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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
1986Mag/Gou:705 JV Magill, KM Gough, WF Murphy "The vibrational spectrum and normal coordinate analysis of chlorodifluoromethane, CHClF2" Spectrochimica Acta 42A 705-715, 1986 10.1016/0584-8539(86)80088-5
1993Caz/Cot:127 G Cazzoli, G Cotti, CD Esposti "Ground State Rotational Spectrum of CHF2Cl in the Millimeter-Wave and Far-Infrared Region" J. Mol. Spect. 159, 127-136 (1993) 10.1006/jmsp.1993.1111

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