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Geometry for CF3CF2Cl (pentafluorochloroethane) 1A' CS

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

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0874 -0.6442 0.0000   -0.4523 0.4669 0.0000
C2 -0.6300 0.7443 0.0000   0.9487 -0.2257 0.0000
Cl3 1.8582 -0.4471 0.0000   -1.7614 -0.7419 0.0000
F4 -0.2963 -1.3309 1.0945   -0.5507 1.2474 1.0945
F5 -0.2963 -1.3309 -1.0945   -0.5507 1.2474 -1.0945
F6 -1.9628 0.5475 0.0000   1.9051 0.7231 0.0000
F7 -0.2963 1.4461 1.0951   1.0962 -0.9887 1.0951
F8 -0.2963 1.4461 -1.0951   1.0962 -0.9887 -1.0951
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 F6 F7 F8
C1 1.5628 1.7818 1.3478 1.3478 2.3713 2.3908 2.3908
C2 1.5628 2.7588 2.3698 2.3698 1.3472 1.3428 1.3428
Cl3 1.7818 2.7588 2.5731 2.5731 3.9483 3.0702 3.0702
F4 1.3478 2.3698 2.5731 2.1889 2.7392 2.7771 3.5364
F5 1.3478 2.3698 2.5731 2.1889 2.7392 3.5364 2.7771
F6 2.3713 1.3472 3.9483 2.7392 2.7392 2.1872 2.1872
F7 2.3908 1.3428 3.0702 2.7771 3.5364 2.1872 2.1902
F8 2.3908 1.3428 3.0702 3.5364 2.7771 2.1872 2.1902
Maximum atom distance is 3.9483Å 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 108.924 C1 C2 F7 110.505
C1 C2 F8 110.505 C2 C1 Cl3 110.975
C2 C1 F4 108.784 C2 C1 F5 108.784
Cl3 C1 F4 109.832 Cl3 C1 F5 109.832
F4 C1 F5 108.584 F6 C2 F7 108.795
F6 C2 F8 108.795 F7 C2 F8 109.277

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