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

PBEPBE/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5047   0.5047 0.0000 0.0000
H2 -0.9193 0.0000 1.1113   1.1113 -0.9193 0.0000
H3 0.9193 0.0000 1.1113   1.1113 0.9193 0.0000
F4 0.0000 1.1136 -0.2917   -0.2917 0.0000 1.1136
F5 0.0000 -1.1136 -0.2917   -0.2917 0.0000 -1.1136
Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C1 1.1014 1.1014 1.3690 1.3690
H2 1.1014 1.8387 2.0133 2.0133
H3 1.1014 1.8387 2.0133 2.0133
F4 1.3690 2.0133 2.0133 2.2271
F5 1.3690 2.0133 2.0133 2.2271
Maximum atom distance is 2.2271Å 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 108.857
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 113.165 H2 C1 F4 108.685
H2 C1 F5 108.685 H3 C1 F4 108.685
H3 C1 F5 108.685

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