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 CH2CF2 (Ethene, 1,1-difluoro-) 1A1 C2V

1910171554
InChI=1S/C2H2F2/c1-2(3)4/h1H2 INChIKey=BQCIDUSAKPWEOX-UHFFFAOYSA-N

B3LYP/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3827   1.3827 0.0000 0.0000
C2 0.0000 0.0000 0.0673   0.0673 0.0000 0.0000
H3 0.0000 0.9348 1.9200   1.9200 0.9348 0.0000
H4 0.0000 -0.9348 1.9200   1.9200 -0.9348 0.0000
F5 0.0000 1.0835 -0.6967   -0.6967 1.0835 0.0000
F6 0.0000 -1.0835 -0.6967   -0.6967 -1.0835 0.0000
Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C1 1.3154 1.0782 1.0782 2.3447 2.3447
C2 1.3154 2.0752 2.0752 1.3257 1.3257
H3 1.0782 2.0752 1.8696 2.6209 3.3046
H4 1.0782 2.0752 1.8696 3.3046 2.6209
F5 2.3447 1.3257 2.6209 3.3046 2.1669
F6 2.3447 1.3257 3.3046 2.6209 2.1669
Maximum atom distance is 3.3046Å between atoms H3 and F6.
picture of Ethene, 1,1-difluoro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F5 125.189 C1 C2 F6 125.189
F5 C2 F6 109.622
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 119.890 C2 C1 H4 119.890
H3 C1 H4 120.221

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