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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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
A B C
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 re
rCH 1.084 1 2 1978hir:145 re
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
C11.08401.08401.35081.3508
H21.08401.80581.98661.9866
H31.08401.80581.98661.9866
F41.35081.98661.98662.1924
F51.35081.98661.98662.1924

Calculated geometries for CH2F2 (Methane, difluoro-).
References
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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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