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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/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0977 -0.6410 0.0000   -0.4631 0.4538 0.0000
C2 -0.6466 0.7439 0.0000   0.9638 -0.2064 0.0000
Cl3 1.9222 -0.4566 0.0000   -1.8110 -0.7895 0.0000
F4 -0.3095 -1.3602 1.1320   -0.5696 1.2734 1.1320
F5 -0.3095 -1.3602 -1.1320   -0.5696 1.2734 -1.1320
F6 -2.0267 0.5469 0.0000   1.9489 0.7801 0.0000
F7 -0.3095 1.4836 1.1313   1.1386 -1.0003 1.1313
F8 -0.3095 1.4836 -1.1313   1.1386 -1.0003 -1.1313
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 F6 F7 F8
C1 1.5722 1.8338 1.4016 1.4016 2.4340 2.4412 2.4412
C2 1.5722 2.8354 2.4130 2.4130 1.3942 1.3930 1.3930
Cl3 1.8338 2.8354 2.6606 2.6606 4.0744 3.1662 3.1662
F4 1.4016 2.4130 2.6606 2.2640 2.8049 2.8439 3.6346
F5 1.4016 2.4130 2.6606 2.2640 2.8049 3.6346 2.8439
F6 2.4340 1.3942 4.0744 2.8049 2.8049 2.2597 2.2597
F7 2.4412 1.3930 3.1662 2.8439 3.6346 2.2597 2.2626
F8 2.4412 1.3930 3.1662 3.6346 2.8439 2.2597 2.2626
Maximum atom distance is 4.0744Å 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 110.131 C1 C2 F7 110.684
C1 C2 F8 110.684 C2 C1 Cl3 112.482
C2 C1 F4 108.330 C2 C1 F5 108.330
Cl3 C1 F4 109.917 Cl3 C1 F5 109.917
F4 C1 F5 107.730 F6 C2 F7 108.333
F6 C2 F8 108.333 F7 C2 F8 108.602

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