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 CF3CF2Cl (pentafluorochloroethane) 1A' CS

1910171554
InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8 INChIKey=RFCAUADVODFSLZ-UHFFFAOYSA-N

wB97X-D/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0895 -0.6392 0.0000   -0.4530 0.4598 0.0000
C2 -0.6273 0.7502 0.0000   0.9509 -0.2282 0.0000
Cl3 1.8466 -0.4689 0.0000   -1.7620 -0.7246 0.0000
F4 -0.2961 -1.3170 1.0856   -0.5476 1.2339 1.0856
F5 -0.2961 -1.3170 -1.0856   -0.5476 1.2339 -1.0856
F6 -1.9449 0.5545 0.0000   1.8920 0.7145 0.0000
F7 -0.2961 1.4457 1.0845   1.0997 -0.9840 1.0845
F8 -0.2961 1.4457 -1.0845   1.0997 -0.9840 -1.0845
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 F6 F7 F8
C1 1.5635 1.7653 1.3367 1.3367 2.3588 2.3815 2.3815
C2 1.5635 2.7580 2.3583 2.3583 1.3321 1.3302 1.3302
Cl3 1.7653 2.7580 2.5474 2.5474 3.9272 3.0713 3.0713
F4 1.3367 2.3583 2.5474 2.1713 2.7202 2.7627 3.5131
F5 1.3367 2.3583 2.5474 2.1713 2.7202 3.5131 2.7627
F6 2.3588 1.3321 3.9272 2.7202 2.7202 2.1654 2.1654
F7 2.3815 1.3302 3.0713 2.7627 3.5131 2.1654 2.1691
F8 2.3815 1.3302 3.0713 3.5131 2.7627 2.1654 2.1691
Maximum atom distance is 3.9272Å between atoms Cl3 and F6.
picture of pentafluorochloroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F6 108.840 C1 C2 F7 110.516
C1 C2 F8 110.516 C2 C1 Cl3 111.753
C2 C1 F4 108.563 C2 C1 F5 108.563
Cl3 C1 F4 109.639 Cl3 C1 F5 109.639
F4 C1 F5 108.621 F6 C2 F7 108.849
F6 C2 F8 108.849 F7 C2 F8 109.233

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