return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH2F2 (Methane, difluoro-) 1A1 C2V

1910171554
InChI=1S/CH2F2/c2-1-3/h1H2 INChIKey=RWRIWBAIICGTTQ-UHFFFAOYSA-N

B2PLYP=FULLultrafine/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5089   0.0000 0.5089 0.0000
H2 -0.8988 0.0000 1.1250   0.0000 1.1250 -0.8988
H3 0.8988 0.0000 1.1250   0.0000 1.1250 0.8988
F4 0.0000 1.1378 -0.2946   1.1378 -0.2946 0.0000
F5 0.0000 -1.1378 -0.2946   -1.1378 -0.2946 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C1 1.0897 1.0897 1.3930 1.3930
H2 1.0897 1.7976 2.0292 2.0292
H3 1.0897 1.7976 2.0292 2.0292
F4 1.3930 2.0292 2.0292 2.2756
F5 1.3930 2.0292 2.0292 2.2756
Maximum atom distance is 2.2756Å between atoms F4 and F5.
picture of Methane, difluoro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F4 C1 F5 109.538
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 111.143 H2 C1 F4 109.035
H2 C1 F5 109.035 H3 C1 F4 109.035
H3 C1 F5 109.035

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.