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 C2HF3 (Trifluoroethylene) 1A' CS

1910171554
InChI=1S/C2HF3/c3-1-2(4)5/h1H INChIKey=MIZLGWKEZAPEFJ-UHFFFAOYSA-N

HF/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4340 0.0000   0.4330 0.0291 0.0000
C2 -0.6998 -0.6924 0.0000   -0.6439 -0.7448 0.0000
F3 1.3489 0.5056 0.0000   0.4138 1.3798 0.0000
F4 -0.5700 1.6592 0.0000   1.6937 -0.4573 0.0000
F5 -0.1138 -1.9179 0.0000   -1.9059 -0.2423 0.0000
H6 -1.7868 -0.6712 0.0000   -0.5497 -1.8278 0.0000
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C1 1.3262 1.3508 1.3513 2.3547 2.1010
C2 1.3262 2.3733 2.3552 1.3584 1.0871
F3 1.3508 2.3733 2.2390 2.8307 3.3492
F4 1.3513 2.3552 2.2390 3.6061 2.6289
F5 2.3547 1.3584 2.8307 3.6061 2.0865
H6 2.1010 1.0871 3.3492 2.6289 2.0865
Maximum atom distance is 3.6061Å between atoms F4 and F5.
picture of Trifluoroethylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F5 122.589 C2 C1 F3 124.887
C2 C1 F4 123.198 F3 C1 F4 111.915
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 120.731 F5 C2 H6 116.680

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