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 C2ClF3 (Ethene, chlorotrifluoro-) 1A' CS

1910171554
InChI=1S/C2ClF3/c3-1(4)2(5)6 INChIKey=UUAGAQFQZIEFAH-UHFFFAOYSA-N

BLYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7831 -0.5591 0.0000   0.9603 0.0614 0.0000
C2 0.0000 0.5200 0.0000   -0.2745 -0.4417 0.0000
F3 -2.1461 -0.4965 0.0000   2.0847 -0.7113 0.0000
F4 -0.3106 -1.8323 0.0000   1.2311 1.3922 0.0000
F5 -0.4519 1.8054 0.0000   -0.5693 -1.7719 0.0000
Cl6 1.8162 0.2909 0.0000   -1.6961 0.7118 0.0000
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 Cl6
C1 1.3334 1.3644 1.3580 2.3876 2.7348
C2 1.3334 2.3746 2.3728 1.3625 1.8306
F3 1.3644 2.3746 2.2701 2.8581 4.0398
F4 1.3580 2.3728 2.2701 3.6405 3.0052
F5 2.3876 1.3625 2.8581 3.6405 2.7273
Cl6 2.7348 1.8306 4.0398 3.0052 2.7273
Maximum atom distance is 4.0398Å between atoms F3 and Cl6.
picture of Ethene, chlorotrifluoro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F5 124.662 C1 C2 Cl6 118.777
C2 C1 F3 123.336 C2 C1 F4 123.672
F3 C1 F4 112.992 F5 C2 Cl6 116.561

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