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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

mPW1PW91/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0943 -0.6347 0.0000   -0.4516 0.4558 0.0000
C2 -0.6249 0.7409 0.0000   0.9422 -0.2274 0.0000
Cl3 1.8419 -0.4567 0.0000   -1.7550 -0.7220 0.0000
F4 -0.2955 -1.3140 1.0854   -0.5395 1.2340 1.0854
F5 -0.2955 -1.3140 -1.0854   -0.5395 1.2340 -1.0854
F6 -1.9436 0.5432 0.0000   1.8882 0.7124 0.0000
F7 -0.2955 1.4383 1.0852   1.0894 -0.9845 1.0852
F8 -0.2955 1.4383 -1.0852   1.0894 -0.9845 -1.0852
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 F6 F7 F8
C1 1.5522 1.7566 1.3385 1.3385 2.3538 2.3721 2.3721
C2 1.5522 2.7421 2.3471 2.3471 1.3335 1.3313 1.3313
Cl3 1.7566 2.7421 2.5459 2.5459 3.9153 3.0556 3.0556
F4 1.3385 2.3471 2.5459 2.1708 2.7099 2.7523 3.5052
F5 1.3385 2.3471 2.5459 2.1708 2.7099 3.5052 2.7523
F6 2.3538 1.3335 3.9153 2.7099 2.7099 2.1668 2.1668
F7 2.3721 1.3313 3.0556 2.7523 3.5052 2.1668 2.1703
F8 2.3721 1.3313 3.0556 3.5052 2.7523 2.1668 2.1703
Maximum atom distance is 3.9153Å 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 109.077 C1 C2 F7 110.461
C1 C2 F8 110.461 C2 C1 Cl3 111.785
C2 C1 F4 108.351 C2 C1 F5 108.351
Cl3 C1 F4 109.946 Cl3 C1 F5 109.946
F4 C1 F5 108.377 F6 C2 F7 108.805
F6 C2 F8 108.805 F7 C2 F8 109.192

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