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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

B3LYP/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0935 -0.6364 0.0000   -0.4502 0.4594 0.0000
C2 -0.6293 0.7446 0.0000   0.9470 -0.2315 0.0000
Cl3 1.8581 -0.4625 0.0000   -1.7744 -0.7198 0.0000
F4 -0.2989 -1.3207 1.0921   -0.5358 1.2436 1.0921
F5 -0.2989 -1.3207 -1.0921   -0.5358 1.2436 -1.0921
F6 -1.9571 0.5471 0.0000   1.9041 0.7097 0.0000
F7 -0.2989 1.4479 1.0918   1.0939 -0.9946 1.0918
F8 -0.2989 1.4479 -1.0918   1.0939 -0.9946 -1.0918
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 F6 F7 F8
C1 1.5587 1.7731 1.3472 1.3472 2.3676 2.3854 2.3854
C2 1.5587 2.7649 2.3595 2.3595 1.3424 1.3401 1.3401
Cl3 1.7731 2.7649 2.5655 2.5655 3.9465 3.0813 3.0813
F4 1.3472 2.3595 2.5655 2.1842 2.7259 2.7686 3.5263
F5 1.3472 2.3595 2.5655 2.1842 2.7259 3.5263 2.7686
F6 2.3676 1.3424 3.9465 2.7259 2.7259 2.1802 2.1802
F7 2.3854 1.3401 3.0813 2.7686 3.5263 2.1802 2.1836
F8 2.3854 1.3401 3.0813 3.5263 2.7686 2.1802 2.1836
Maximum atom distance is 3.9465Å 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 109.169 C1 C2 F7 110.525
C1 C2 F8 110.525 C2 C1 Cl3 112.005
C2 C1 F4 108.357 C2 C1 F5 108.357
Cl3 C1 F4 109.857 Cl3 C1 F5 109.857
F4 C1 F5 108.319 F6 C2 F7 108.731
F6 C2 F8 108.731 F7 C2 F8 109.118

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