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 CHF2CHF2 (1,1,2,2-tetrafluoroethane) 1AG C2H

1910171554
InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H INChIKey=WXGNWUVNYMJENI-UHFFFAOYSA-N

B2PLYP=FULLultrafine/cc-pVDZ


Point group is C2h
Atom Internal
x (Å) y (Å) z (Å)
C1 -0.2450 0.7193 0.0000
C2 0.2450 -0.7193 0.0000
H3 -1.3436 0.7769 0.0000
H4 1.3436 -0.7769 0.0000
F5 0.2450 1.3443 1.1022
F6 0.2450 1.3443 -1.1022
F7 -0.2450 -1.3443 1.1022
F8 -0.2450 -1.3443 -1.1022
Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C1 1.5198 1.1001 2.1822 1.3585 1.3585 2.3395 2.3395
C2 1.5198 2.1822 1.1001 2.3395 2.3395 1.3585 1.3585
H3 1.1001 2.1822 3.1041 2.0150 2.0150 2.6308 2.6308
H4 2.1822 1.1001 3.1041 2.6308 2.6308 2.0150 2.0150
F5 1.3585 2.3395 2.0150 2.6308 2.2045 2.7328 3.5111
F6 1.3585 2.3395 2.0150 2.6308 2.2045 3.5111 2.7328
F7 2.3395 1.3585 2.6308 2.0150 2.7328 3.5111 2.2045
F8 2.3395 1.3585 2.6308 2.0150 3.5111 2.7328 2.2045
Maximum atom distance is 3.5111Å between atoms F5 and F8.
picture of 1,1,2,2-tetrafluoroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F7 108.615 C1 C2 F8 108.615
C2 C1 F5 108.615 C2 C1 F6 108.615
F5 C1 F6 108.459 F7 C2 F8 108.459
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.806 C2 C1 H3 111.806
H3 C1 F5 109.638 H3 C1 F6 109.638
H4 C2 F7 109.638 H4 C2 F8 109.638

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