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 C2H4F2 (1,2-difluoroethane) 1A C2 gauche

1910171554
InChI=1S/C2H4F2/c3-1-2-4/h1-2H2 INChIKey=AHFMSNDOYCFEPH-UHFFFAOYSA-N

B3LYPultrafine/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2676 0.7046 0.5077   0.5310 0.2179 0.7046
C2 -0.2676 -0.7046 0.5077   0.4799 -0.3149 -0.7046
F3 -0.2676 1.4358 -0.5453   -0.5683 -0.2143 1.4358
F4 0.2676 -1.4358 -0.5453   -0.5172 0.3185 -1.4358
H5 -0.0043 1.2026 1.4562   1.4491 -0.1434 1.2026
H6 1.3665 0.6948 0.4046   0.5333 1.3216 0.6948
H7 0.0043 -1.2026 1.4562   1.4499 -0.1348 -1.2026
H8 -1.3665 -0.6948 0.4046   0.2722 -1.3989 -0.6948
Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C1 1.5074 1.3892 2.3854 1.1052 1.1038 2.1462 2.1539
C2 1.5074 2.3854 1.3892 2.1462 2.1539 1.1052 1.1038
F3 1.3892 2.3854 2.9211 2.0321 2.0302 3.3228 2.5786
F4 2.3854 1.3892 2.9211 3.3228 2.5786 2.0321 2.0302
H5 1.1052 2.1462 2.0321 3.3228 1.8008 2.4052 2.5616
H6 1.1038 2.1539 2.0302 2.5786 1.8008 2.5616 3.0661
H7 2.1462 1.1052 3.3228 2.0321 2.4052 2.5616 1.8008
H8 2.1539 1.1038 2.5786 2.0302 2.5616 3.0661 1.8008
Maximum atom distance is 3.3228Å between atoms F3 and H7.
picture of 1,2-difluoroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F4 110.809 C2 C1 F3 110.809
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.505 C1 C2 H8 110.197
C2 C1 H5 109.505 C2 C1 H6 110.197
F3 C1 H5 108.570 F3 C1 H6 108.505
F4 C2 H7 108.570 F4 C2 H8 108.505
H5 C1 H6 109.216 H7 C2 H8 109.216

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