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-, (Z)-) 1A1 C2V

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

MP2=FULL/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6651 0.5755   0.5755 0.0000 0.6651
C2 0.0000 -0.6651 0.5755   0.5755 0.0000 -0.6651
F3 0.0000 1.3871 -0.5493   -0.5493 0.0000 1.3871
F4 0.0000 -1.3871 -0.5493   -0.5493 0.0000 -1.3871
H5 0.0000 1.2407 1.4908   1.4908 0.0000 1.2407
H6 0.0000 -1.2407 1.4908   1.4908 0.0000 -1.2407
Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C1 1.3302 1.3367 2.3403 1.0812 2.1141
C2 1.3302 2.3403 1.3367 2.1141 1.0812
F3 1.3367 2.3403 2.7743 2.0454 3.3268
F4 2.3403 1.3367 2.7743 3.3268 2.0454
H5 1.0812 2.1141 2.0454 3.3268 2.4813
H6 2.1141 1.0812 3.3268 2.0454 2.4813
Maximum atom distance is 3.3268Å between atoms F3 and H6.
picture of Ethene, 1,2-difluoro-, (Z)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F4 122.697 C2 C1 F3 122.697
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 122.164 C2 C1 H5 122.164
F3 C1 H5 115.139 F4 C2 H6 115.139

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