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 CH2F2 (Methane, difluoro-)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
1.59213 0.35378 0.30854
Rotational Constants from 1978Hir:409
Calculated rotational constants for CH2F2 (Methane, difluoro-).

Point Group C2v

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
rCF 1.351 1 4 1978hir:145
rCH 1.084 1 2 1978hir:145
aFCF 108.49 4 1 5 1978hir:145
aHCH 112.8 2 1 3 1978hir:145
aHCF 108.87 2 1 4 1978hir:145 by symmetry
picture of Methane, difluoro-

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.5003
H2 -0.9029 0.0000 1.1002
H3 0.9029 0.0000 1.1002
F4 0.0000 1.0962 -0.2890
F5 0.0000 -1.0962 -0.2890

Atom - Atom Distances (Å)

  C1 H2 H3 F4 F5

Calculated geometries for CH2F2 (Methane, difluoro-).
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squib reference DOI
1978hir:145 Hirota, H. Anharmonic Potential Function and Equilibrium Structure of Methylene Fluoride, J. Mol. Spec. 71, 145-159, 1978 10.1016/0022-2852(78)90079-6
1978Hir:409 Hirota, E. "Microwave Spectrum of Methylene Fluoride in Excited Vibrational States." Journal of Molecular Spectroscopy. 69, 409-420 (1978) 10.1016/0022-2852(78)90234-5

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