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 C2H2F2 (Ethene, 1,2-difluoro-, (E)-) 1Ag C2H

1910171554
InChI=1S/C2H2F2/c3-1-2-4/h1-2H/b2-1+ INChIKey=WFLOTYSKFUPZQB-OWOJBTEDSA-N

BLYP/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3407 0.5762 0.0000   0.6165 -0.2608 0.0000
C2 0.3407 -0.5762 0.0000   -0.6165 0.2608 0.0000
F3 0.3407 1.7679 0.0000   1.7067 0.5734 0.0000
F4 -0.3407 -1.7679 0.0000   -1.7067 -0.5734 0.0000
H5 -1.4249 0.6877 0.0000   0.8715 -1.3205 0.0000
H6 1.4249 -0.6877 0.0000   -0.8715 1.3205 0.0000
Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C1 1.3388 1.3728 2.3442 1.0899 2.1714
C2 1.3388 2.3442 1.3728 2.1714 1.0899
F3 1.3728 2.3442 3.6009 2.0699 2.6843
F4 2.3442 1.3728 3.6009 2.6843 2.0699
H5 1.0899 2.1714 2.0699 2.6843 3.1644
H6 2.1714 1.0899 2.6843 2.0699 3.1644
Maximum atom distance is 3.6009Å between atoms F3 and F4.
picture of Ethene, 1,2-difluoro-, (E)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F4 119.644 C2 C1 F3 119.644
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 126.463 C2 C1 H5 126.463
F3 C1 H5 113.893 F4 C2 H6 113.893

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