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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

BLYP/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0841 -0.6433 0.0000   -0.4597 0.4579 0.0000
C2 -0.6378 0.7521 0.0000   0.9645 -0.2056 0.0000
Cl3 1.8854 -0.4655 0.0000   -1.7768 -0.7837 0.0000
F4 -0.3030 -1.3343 1.1023   -0.5755 1.2414 1.1023
F5 -0.3030 -1.3343 -1.1023   -0.5755 1.2414 -1.1023
F6 -1.9802 0.5542 0.0000   1.9061 0.7713 0.0000
F7 -0.3030 1.4605 1.1027   1.1324 -0.9710 1.1027
F8 -0.3030 1.4605 -1.1027   1.1324 -0.9710 -1.1027
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 F6 F7 F8
C1 1.5711 1.8101 1.3573 1.3573 2.3865 2.4067 2.4067
C2 1.5711 2.8016 2.3834 2.3834 1.3569 1.3528 1.3528
Cl3 1.8101 2.8016 2.5998 2.5998 3.9978 3.1168 3.1168
F4 1.3573 2.3834 2.5998 2.2046 2.7558 2.7949 3.5600
F5 1.3573 2.3834 2.5998 2.2046 2.7558 3.5600 2.7949
F6 2.3865 1.3569 3.9978 2.7558 2.7558 2.2023 2.2023
F7 2.4067 1.3528 3.1168 2.7949 3.5600 2.2023 2.2054
F8 2.4067 1.3528 3.1168 3.5600 2.7949 2.2023 2.2054
Maximum atom distance is 3.9978Å 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 108.966 C1 C2 F7 110.574
C1 C2 F8 110.574 C2 C1 Cl3 111.713
C2 C1 F4 108.732 C2 C1 F5 108.732
Cl3 C1 F4 109.500 Cl3 C1 F5 109.500
F4 C1 F5 108.603 F6 C2 F7 108.737
F6 C2 F8 108.737 F7 C2 F8 109.207

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